CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-310.163828
Energy at 298.15K	-310.179190
HF Energy	-310.163828
Nuclear repulsion energy	310.342405

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3031	37.50
2	A₁	3001	2974	33.06
3	A₁	2978	2951	12.87
4	A₁	2893	2867	75.55
5	A₁	1546	1532	1.08
6	A₁	1523	1510	8.71
7	A₁	1509	1495	2.91
8	A₁	1422	1409	1.03
9	A₁	1402	1389	5.09
10	A₁	1319	1307	0.00
11	A₁	1145	1134	0.12
12	A₁	1025	1016	0.48
13	A₁	932	924	4.40
14	A₁	908	899	18.34
15	A₁	415	411	0.45
16	A₁	309	307	0.08
17	A₁	97	96	0.22
18	A₂	3060	3032	0.00
19	A₂	3031	3004	0.00
20	A₂	2914	2888	0.00
21	A₂	1521	1507	0.00
22	A₂	1312	1301	0.00
23	A₂	1248	1236	0.00
24	A₂	1142	1132	0.00
25	A₂	907	899	0.00
26	A₂	776	769	0.00
27	A₂	235	233	0.00
28	A₂	139	138	0.00
29	A₂	81	80	0.00
30	B₁	3060	3032	98.75
31	B₁	3031	3004	0.70
32	B₁	2914	2887	113.51
33	B₁	1521	1507	20.96
34	B₁	1312	1300	0.03
35	B₁	1248	1237	0.83
36	B₁	1170	1160	1.64
37	B₁	920	912	4.01
38	B₁	776	769	9.61
39	B₁	233	231	0.09
40	B₁	154	152	5.91
41	B₁	51	50	0.39
42	B₂	3059	3031	17.35
43	B₂	3001	2974	4.08
44	B₂	2978	2951	32.51
45	B₂	2882	2855	15.89
46	B₂	1530	1516	12.61
47	B₂	1520	1507	0.00
48	B₂	1506	1493	4.31
49	B₂	1412	1399	15.82
50	B₂	1352	1340	28.58
51	B₂	1301	1289	14.04
52	B₂	1110	1100	14.11
53	B₂	1067	1057	176.14
54	B₂	1020	1010	0.66
55	B₂	885	876	5.06
56	B₂	491	486	7.88
57	B₂	238	235	1.45

Unscaled Zero Point Vibrational Energy (zpe) 41794.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 41413.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G

A	B	C
0.43621	0.02595	0.02520

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.380
C2	0.000	1.214	-0.413
C3	0.000	-1.214	-0.413
C4	0.000	2.410	0.545
C5	0.000	-2.410	0.545
C6	0.000	3.750	-0.217
C7	0.000	-3.750	-0.217
H8	0.895	1.267	-1.077
H9	-0.895	1.267	-1.077
H10	-0.895	-1.267	-1.077
H11	0.895	-1.267	-1.077
H12	0.889	2.333	1.196
H13	-0.889	2.333	1.196
H14	-0.889	-2.333	1.196
H15	0.889	-2.333	1.196
H16	0.000	4.605	0.479
H17	-0.893	3.837	-0.862
H18	0.893	3.837	-0.862
H19	0.000	-4.605	0.479
H20	0.893	-3.837	-0.862
H21	-0.893	-3.837	-0.862

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4503	1.4503	2.4152	2.4152	3.7969	3.7969	2.1279	2.1279	2.1279	2.1279	2.6263	2.6263	2.6263	2.6263	4.6058	4.1306	4.1306	4.6058	4.1306	4.1306
C2	1.4503		2.4284	1.5319	3.7483	2.5429	4.9676	1.1153	1.1153	2.7196	2.7196	2.1520	2.1520	3.9950	3.9950	3.5059	2.8067	2.8067	5.8869	5.1490	5.1490
C3	1.4503	2.4284		3.7483	1.5319	4.9676	2.5429	2.7196	2.7196	1.1153	1.1153	3.9950	3.9950	2.1520	2.1520	5.8869	5.1490	5.1490	3.5059	2.8067	2.8067
C4	2.4152	1.5319	3.7483		4.8192	1.5416	6.2062	2.1763	2.1763	4.1166	4.1166	1.1047	1.1047	4.8686	4.8686	2.1961	2.1941	2.1941	7.0146	6.4649	6.4649
C5	2.4152	3.7483	1.5319	4.8192		6.2062	1.5416	4.1166	4.1166	2.1763	2.1763	4.8686	4.8686	1.1047	1.1047	7.0146	6.4649	6.4649	2.1961	2.1941	2.1941
C6	3.7969	2.5429	4.9676	1.5416	6.2062		7.4991	2.7755	2.7755	5.1675	5.1675	2.1901	2.1901	6.3073	6.3073	1.1029	1.1049	1.1049	8.3833	7.6660	7.6660
C7	3.7969	4.9676	2.5429	6.2062	1.5416	7.4991		5.1675	5.1675	2.7755	2.7755	6.3073	6.3073	2.1901	2.1901	8.3833	7.6660	7.6660	1.1029	1.1049	1.1049
H8	2.1279	1.1153	2.7196	2.1763	4.1166	2.7755	5.1675		1.7894	3.1018	2.5336	2.5107	3.0797	4.6156	4.2572	3.7898	3.1381	2.5790	6.1397	5.1082	5.4120
H9	2.1279	1.1153	2.7196	2.1763	4.1166	2.7755	5.1675	1.7894		2.5336	3.1018	3.0797	2.5107	4.2572	4.6156	3.7898	2.5790	3.1381	6.1397	5.4120	5.1082
H10	2.1279	2.7196	1.1153	4.1166	2.1763	5.1675	2.7755	3.1018	2.5336		1.7894	4.6156	4.2572	2.5107	3.0797	6.1397	5.1082	5.4120	3.7898	3.1381	2.5790
H11	2.1279	2.7196	1.1153	4.1166	2.1763	5.1675	2.7755	2.5336	3.1018	1.7894		4.2572	4.6156	3.0797	2.5107	6.1397	5.4120	5.1082	3.7898	2.5790	3.1381
H12	2.6263	2.1520	3.9950	1.1047	4.8686	2.1901	6.3073	2.5107	3.0797	4.6156	4.2572		1.7775	4.9924	4.6653	2.5430	3.1104	2.5495	7.0307	6.5038	6.7435
H13	2.6263	2.1520	3.9950	1.1047	4.8686	2.1901	6.3073	3.0797	2.5107	4.2572	4.6156	1.7775		4.6653	4.9924	2.5430	2.5495	3.1104	7.0307	6.7435	6.5038
H14	2.6263	3.9950	2.1520	4.8686	1.1047	6.3073	2.1901	4.6156	4.2572	2.5107	3.0797	4.9924	4.6653		1.7775	7.0307	6.5038	6.7435	2.5430	3.1104	2.5495
H15	2.6263	3.9950	2.1520	4.8686	1.1047	6.3073	2.1901	4.2572	4.6156	3.0797	2.5107	4.6653	4.9924	1.7775		7.0307	6.7435	6.5038	2.5430	2.5495	3.1104
H16	4.6058	3.5059	5.8869	2.1961	7.0146	1.1029	8.3833	3.7898	3.7898	6.1397	6.1397	2.5430	2.5430	7.0307	7.0307		1.7848	1.7848	9.2094	8.5939	8.5939
H17	4.1306	2.8067	5.1490	2.1941	6.4649	1.1049	7.6660	3.1381	2.5790	5.1082	5.4120	3.1104	2.5495	6.5038	6.7435	1.7848		1.7863	8.5939	7.8789	7.6737
H18	4.1306	2.8067	5.1490	2.1941	6.4649	1.1049	7.6660	2.5790	3.1381	5.4120	5.1082	2.5495	3.1104	6.7435	6.5038	1.7848	1.7863		8.5939	7.6737	7.8789
H19	4.6058	5.8869	3.5059	7.0146	2.1961	8.3833	1.1029	6.1397	6.1397	3.7898	3.7898	7.0307	7.0307	2.5430	2.5430	9.2094	8.5939	8.5939		1.7848	1.7848
H20	4.1306	5.1490	2.8067	6.4649	2.1941	7.6660	1.1049	5.1082	5.4120	3.1381	2.5790	6.5038	6.7435	3.1104	2.5495	8.5939	7.8789	7.6737	1.7848		1.7863
H21	4.1306	5.1490	2.8067	6.4649	2.1941	7.6660	1.1049	5.4120	5.1082	2.5790	3.1381	6.7435	6.5038	2.5495	3.1104	8.5939	7.6737	7.8789	1.7848	1.7863

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.138	O1	C2	H8	111.405
O1	C2	H9	111.405	O1	C3	C5	108.138
O1	C3	H10	111.405	O1	C3	H11	111.405
C2	O1	C3	113.690	C2	C4	C6	111.657
C2	C4	H12	108.328	C2	C4	H13	108.328
C3	C5	C7	111.657	C3	C5	H14	108.328
C3	C5	H15	108.328	C4	C2	H8	109.595
C4	C2	H9	109.595	C4	C6	H16	111.204
C4	C6	H17	110.924	C4	C6	H18	110.924
C5	C3	H10	109.595	C5	C3	H11	109.595
C5	C7	H19	111.204	C5	C7	H20	110.924
C5	C7	H21	110.924	C6	C4	H12	110.623
C6	C4	H13	110.623	C7	C5	H14	110.623
C7	C5	H15	110.623	H8	C2	H9	106.687
H10	C3	H11	106.687	H12	C4	H13	107.130
H14	C5	H15	107.130	H16	C6	H17	107.887
H16	C6	H18	107.887	H17	C6	H18	107.872
H19	C7	H20	107.887	H19	C7	H21	107.887
H20	C7	H21	107.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.442
2	C	-0.144
3	C	-0.144
4	C	-0.438
5	C	-0.438
6	C	-0.605
7	C	-0.605
8	H	0.181
9	H	0.181
10	H	0.181
11	H	0.181
12	H	0.217
13	H	0.217
14	H	0.217
15	H	0.217
16	H	0.209
17	H	0.202
18	H	0.202
19	H	0.209
20	H	0.202
21	H	0.202

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.052	1.052
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.986	0.000	0.000
y	0.000	-42.900	0.000
z	0.000	0.000	-46.696

Traceless
	x	y	z
x	-1.188	0.000	0.000
y	0.000	3.441	0.000
z	0.000	0.000	-2.253

Polar
3z²-r²	-4.506
x²-y²	-3.086
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.717	0.000	0.000
y	0.000	13.028	0.000
z	0.000	0.000	8.966

<r²> (average value of r²) Å²

<r²>	442.952
(<r²>)^1/2	21.046

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-310.166829
Energy at 298.15K	-310.182573
HF Energy	-310.166829
Nuclear repulsion energy	323.343634

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3058	2.78
2	A	3057	3029	57.34
3	A	3033	3005	1.56
4	A	2993	2966	1.84
5	A	2984	2957	4.16
6	A	2931	2904	3.28
7	A	2902	2876	83.89
8	A	1541	1527	4.58
9	A	1534	1520	7.01
10	A	1512	1498	10.17
11	A	1488	1475	2.05
12	A	1417	1404	7.47
13	A	1385	1373	5.25
14	A	1362	1350	0.14
15	A	1305	1293	0.60
16	A	1236	1225	0.01
17	A	1152	1141	1.40
18	A	1109	1099	6.65
19	A	1042	1033	3.24
20	A	937	929	3.08
21	A	899	891	8.85
22	A	882	874	1.10
23	A	742	735	1.04
24	A	470	466	0.57
25	A	343	340	0.72
26	A	274	271	1.32
27	A	175	173	0.11
28	A	127	125	0.00
29	A	58	57	0.00
30	B	3086	3058	31.08
31	B	3057	3029	20.19
32	B	3033	3005	22.16
33	B	2993	2966	55.79
34	B	2984	2957	42.55
35	B	2930	2903	103.37
36	B	2892	2866	12.37
37	B	1533	1519	7.62
38	B	1521	1508	5.13
39	B	1510	1496	11.37
40	B	1488	1474	10.16
41	B	1397	1384	26.16
42	B	1361	1349	1.51
43	B	1340	1328	43.29
44	B	1292	1280	0.23
45	B	1235	1223	2.74
46	B	1155	1144	2.06
47	B	1110	1100	8.50
48	B	1061	1051	106.62
49	B	1000	991	86.39
50	B	938	930	0.32
51	B	866	858	1.22
52	B	785	777	10.50
53	B	486	482	1.02
54	B	323	320	1.76
55	B	246	244	6.30
56	B	186	184	4.10
57	B	68	68	1.61

Unscaled Zero Point Vibrational Energy (zpe) 41926.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 41544.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G

A	B	C
0.16998	0.03789	0.03626

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.099
C2	0.063	1.215	0.920
C3	-0.063	-1.215	0.920
C4	0.000	2.393	-0.063
C5	0.000	-2.393	-0.063
C6	-1.315	2.353	-0.872
C7	1.315	-2.353	-0.872
H8	-0.798	1.260	1.623
H9	0.999	1.238	1.518
H10	0.798	-1.260	1.623
H11	-0.999	-1.238	1.518
H12	0.864	2.310	-0.748
H13	0.095	3.340	0.499
H14	-0.864	-2.310	-0.748
H15	-0.095	-3.340	0.499
H16	-1.327	3.120	-1.665
H17	-1.410	1.352	-1.323
H18	-2.183	2.521	-0.207
H19	1.327	-3.120	-1.665
H20	1.410	-1.352	-1.323
H21	2.183	-2.521	-0.207

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4674	1.4674	2.3986	2.3986	2.8647	2.8647	2.1327	2.1324	2.1327	2.1324	2.6079	3.3654	2.6079	3.3654	3.8214	2.4165	3.3489	3.8214	2.4165	3.3489
C2	1.4674		2.4323	1.5362	3.7398	2.5306	4.1836	1.1128	1.1116	2.6755	2.7392	2.1505	2.1671	4.0082	4.5768	3.4988	2.6872	2.8321	5.2022	3.6654	4.4409
C3	1.4674	2.4323		3.7398	1.5362	4.1836	2.5306	2.6755	2.7392	1.1128	1.1116	4.0082	4.5768	2.1505	2.1671	5.2022	3.6654	4.4409	3.4988	2.6872	2.8321
C4	2.3986	1.5362	3.7398		4.7862	1.5443	4.9904	2.1832	2.1986	4.1020	4.0852	1.1053	1.1057	4.8309	5.7616	2.2030	2.1587	2.1912	5.8919	4.1955	5.3793
C5	2.3986	3.7398	1.5362	4.7862		4.9904	1.5443	4.1020	4.0852	2.1832	2.1986	4.8309	5.7616	1.1053	1.1057	5.8919	4.1955	5.3793	2.2030	2.1587	2.1912
C6	2.8647	2.5306	4.1836	1.5443	4.9904		5.3905	2.7722	3.5087	4.8725	4.3251	2.1830	2.2007	4.6863	5.9813	1.1034	1.1018	1.1056	6.1281	4.6213	6.0359
C7	2.8647	4.1836	2.5306	4.9904	1.5443	5.3905		4.8725	4.3251	2.7722	3.5087	4.6863	5.9813	2.1830	2.2007	6.1281	4.6213	6.0359	1.1034	1.1018	1.1056
H8	2.1327	1.1128	2.6755	2.1832	4.1020	2.7722	4.8725		1.8010	2.9832	2.5086	3.0805	2.5275	4.2865	4.7873	3.8143	3.0108	2.6188	5.8743	4.5147	5.1512
H9	2.1324	1.1116	2.7392	2.1986	4.0852	3.5087	4.3251	1.8010		2.5086	3.1827	2.5107	2.5048	4.6045	4.8165	4.3684	3.7274	3.8405	5.4066	3.8672	4.3028
H10	2.1327	2.6755	1.1128	4.1020	2.1832	4.8725	2.7722	2.9832	2.5086		1.8010	4.2865	4.7873	3.0805	2.5275	5.8743	4.5147	5.1512	3.8143	3.0108	2.6188
H11	2.1324	2.7392	1.1116	4.0852	2.1986	4.3251	3.5087	2.5086	3.1827	1.8010		4.6045	4.8165	2.5107	2.5048	5.4066	3.8672	4.3028	4.3684	3.7274	3.8405
H12	2.6079	2.1505	4.0082	1.1053	4.8309	2.1830	4.6863	3.0805	2.5107	4.2865	4.6045		1.7910	4.9331	5.8654	2.5089	2.5338	3.1013	5.5262	3.7474	5.0376
H13	3.3654	2.1671	4.5768	1.1057	5.7616	2.2007	5.9813	2.5275	2.5048	4.7873	4.8165	1.7910		5.8654	6.6830	2.5988	3.0886	2.5212	6.9231	5.2029	6.2622
H14	2.6079	4.0082	2.1505	4.8309	1.1053	4.6863	2.1830	4.2865	4.6045	3.0805	2.5107	4.9331	5.8654		1.7910	5.5262	3.7474	5.0376	2.5089	2.5338	3.1013
H15	3.3654	4.5768	2.1671	5.7616	1.1057	5.9813	2.2007	4.7873	4.8165	2.5275	2.5048	5.8654	6.6830	1.7910		6.9231	5.2029	6.2622	2.5988	3.0886	2.5212
H16	3.8214	3.4988	5.2022	2.2030	5.8919	1.1034	6.1281	3.8143	4.3684	5.8743	5.4066	2.5089	2.5988	5.5262	6.9231		1.8020	1.7929	6.7801	5.2539	6.8016
H17	2.4165	2.6872	3.6654	2.1587	4.1955	1.1018	4.6213	3.0108	3.7274	4.5147	3.8672	2.5338	3.0886	3.7474	5.2029	1.8020		1.7916	5.2539	3.9072	5.3997
H18	3.3489	2.8321	4.4409	2.1912	5.3793	1.1056	6.0359	2.6188	3.8405	5.1512	4.3028	3.1013	2.5212	5.0376	6.2622	1.7929	1.7916		6.8016	5.3997	6.6697
H19	3.8214	5.2022	3.4988	5.8919	2.2030	6.1281	1.1034	5.8743	5.4066	3.8143	4.3684	5.5262	6.9231	2.5089	2.5988	6.7801	5.2539	6.8016		1.8020	1.7929
H20	2.4165	3.6654	2.6872	4.1955	2.1587	4.6213	1.1018	4.5147	3.8672	3.0108	3.7274	3.7474	5.2029	2.5338	3.0886	5.2539	3.9072	5.3997	1.8020		1.7916
H21	3.3489	4.4409	2.8321	5.3793	2.1912	6.0359	1.1056	5.1512	4.3028	2.6188	3.8405	5.0376	6.2622	3.1013	2.5212	6.8016	5.3997	6.6697	1.7929	1.7916

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	105.967	O1	C2	H8	110.745
O1	C2	H9	110.796	O1	C3	C5	105.967
O1	C3	H10	110.745	O1	C3	H11	110.796
C2	O1	C3	111.952	C2	C4	C6	110.467
C2	C4	H12	107.886	C2	C4	H13	109.138
C3	C5	C7	110.467	C3	C5	H14	107.886
C3	C5	H15	109.138	C4	C2	H8	109.976
C4	C2	H9	111.254	C4	C6	H16	111.532
C4	C6	H17	108.166	C4	C6	H18	110.469
C5	C3	H10	109.976	C5	C3	H11	111.254
C5	C7	H19	111.532	C5	C7	H20	108.166
C5	C7	H21	110.469	C6	C4	H12	109.842
C6	C4	H13	111.215	C7	C5	H14	109.842
C7	C5	H15	111.215	H8	C2	H9	108.119
H10	C3	H11	108.119	H12	C4	H13	108.203
H14	C5	H15	108.203	H16	C6	H17	109.604
H16	C6	H18	108.512	H17	C6	H18	108.509
H19	C7	H20	109.604	H19	C7	H21	108.512
H20	C7	H21	108.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.431
2	C	-0.152
3	C	-0.152
4	C	-0.441
5	C	-0.441
6	C	-0.593
7	C	-0.593
8	H	0.183
9	H	0.187
10	H	0.183
11	H	0.187
12	H	0.218
13	H	0.200
14	H	0.218
15	H	0.200
16	H	0.196
17	H	0.224
18	H	0.192
19	H	0.196
20	H	0.224
21	H	0.192

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.174	1.174
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.717	0.513	0.000
y	0.513	-44.090	0.000
z	0.000	0.000	-45.255

Traceless
	x	y	z
x	-2.045	0.513	0.000
y	0.513	1.896	0.000
z	0.000	0.000	0.149

Polar
3z²-r²	0.298
x²-y²	-2.627
xy	0.513
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.230	-0.555	0.000
y	-0.555	11.695	0.000
z	0.000	0.000	9.383

<r²> (average value of r²) Å²

<r²>	338.876
(<r²>)^1/2	18.409

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: PBEPBE/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)