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 BLYP/3-21G

	hartrees
Energy at 0K	-310.408818
Energy at 298.15K	-310.424121
HF Energy	-310.408818
Nuclear repulsion energy	308.703859

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3035	3019	52.15
2	A₁	2989	2972	35.71
3	A₁	2970	2954	13.38
4	A₁	2889	2873	79.49
5	A₁	1558	1550	0.21
6	A₁	1536	1528	6.85
7	A₁	1522	1514	1.18
8	A₁	1431	1423	0.72
9	A₁	1410	1402	3.36
10	A₁	1329	1322	0.00
11	A₁	1137	1131	0.12
12	A₁	996	991	0.30
13	A₁	903	898	4.95
14	A₁	896	891	15.89
15	A₁	414	411	0.57
16	A₁	303	302	0.08
17	A₁	98	97	0.20
18	A₂	3039	3023	0.00
19	A₂	3011	2994	0.00
20	A₂	2903	2887	0.00
21	A₂	1533	1525	0.00
22	A₂	1319	1311	0.00
23	A₂	1253	1246	0.00
24	A₂	1144	1137	0.00
25	A₂	911	906	0.00
26	A₂	778	774	0.00
27	A₂	233	232	0.00
28	A₂	135	134	0.00
29	A₂	77	76	0.00
30	B₁	3040	3023	126.95
31	B₁	3011	2994	0.57
32	B₁	2905	2889	118.40
33	B₁	1533	1525	15.49
34	B₁	1318	1311	0.02
35	B₁	1252	1246	0.47
36	B₁	1172	1165	1.98
37	B₁	924	919	3.65
38	B₁	778	774	6.95
39	B₁	231	230	0.06
40	B₁	149	149	5.87
41	B₁	49	48	0.42
42	B₂	3035	3019	19.40
43	B₂	2988	2972	5.33
44	B₂	2970	2954	38.11
45	B₂	2877	2861	17.12
46	B₂	1544	1535	10.00
47	B₂	1533	1525	0.12
48	B₂	1519	1511	5.42
49	B₂	1425	1417	8.16
50	B₂	1359	1352	29.20
51	B₂	1311	1303	26.86
52	B₂	1106	1100	10.64
53	B₂	1030	1025	177.90
54	B₂	990	985	2.10
55	B₂	871	867	3.87
56	B₂	484	481	6.79
57	B₂	239	238	1.38

Unscaled Zero Point Vibrational Energy (zpe) 41697.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 41468.0 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 BLYP/3-21G

A	B	C
0.43751	0.02555	0.02483

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.379
C2	0.000	1.224	-0.443
C3	0.000	-1.224	-0.443
C4	0.000	2.412	0.543
C5	0.000	-2.412	0.543
C6	0.000	3.779	-0.195
C7	0.000	-3.779	-0.195
H8	0.897	1.267	-1.096
H9	-0.897	1.267	-1.096
H10	-0.897	-1.267	-1.096
H11	0.897	-1.267	-1.096
H12	0.890	2.321	1.189
H13	-0.890	2.321	1.189
H14	-0.890	-2.321	1.189
H15	0.890	-2.321	1.189
H16	0.000	4.612	0.527
H17	-0.894	3.879	-0.834
H18	0.894	3.879	-0.834
H19	0.000	-4.612	0.527
H20	0.894	-3.879	-0.834
H21	-0.894	-3.879	-0.834

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		1.4748	1.4748	2.4175	2.4175	3.8223	3.8223	2.1421	2.1421	2.1421	2.1421	2.6145	2.6145	2.6145	2.6145	4.6142	4.1619	4.1619	4.6142	4.1619	4.1619
C2	1.4748		2.4489	1.5436	3.7677	2.5665	5.0095	1.1109	1.1109	2.7279	2.7279	2.1580	2.1580	4.0033	4.0033	3.5236	2.8287	2.8287	5.9164	5.1964	5.1964
C3	1.4748	2.4489		3.7677	1.5436	5.0095	2.5665	2.7279	2.7279	1.1109	1.1109	4.0033	4.0033	2.1580	2.1580	5.9164	5.1964	5.1964	3.5236	2.8287	2.8287
C4	2.4175	1.5436	3.7677		4.8239	1.5535	6.2347	2.1917	2.1917	4.1269	4.1269	1.1029	1.1029	4.8593	4.8593	2.2000	2.2023	2.2023	7.0238	6.5022	6.5022
C5	2.4175	3.7677	1.5436	4.8239		6.2347	1.5535	4.1269	4.1269	2.1917	2.1917	4.8593	4.8593	1.1029	1.1029	7.0238	6.5022	6.5022	2.2000	2.2023	2.2023
C6	3.8223	2.5665	5.0095	1.5535	6.2347		7.5579	2.8153	2.8153	5.2042	5.2042	2.1977	2.1977	6.3182	6.3182	1.1023	1.1037	1.1037	8.4218	7.7369	7.7369
C7	3.8223	5.0095	2.5665	6.2347	1.5535	7.5579		5.2042	5.2042	2.8153	2.8153	6.3182	6.3182	2.1977	2.1977	8.4218	7.7369	7.7369	1.1023	1.1037	1.1037
H8	2.1421	1.1109	2.7279	2.1917	4.1269	2.8153	5.2042		1.7946	3.1058	2.5348	2.5164	3.0864	4.6146	4.2545	3.8245	3.1781	2.6252	6.1650	5.1536	5.4560
H9	2.1421	1.1109	2.7279	2.1917	4.1269	2.8153	5.2042	1.7946		2.5348	3.1058	3.0864	2.5164	4.2545	4.6146	3.8245	2.6252	3.1781	6.1650	5.4560	5.1536
H10	2.1421	2.7279	1.1109	4.1269	2.1917	5.2042	2.8153	3.1058	2.5348		1.7946	4.6146	4.2545	2.5164	3.0864	6.1650	5.1536	5.4560	3.8245	3.1781	2.6252
H11	2.1421	2.7279	1.1109	4.1269	2.1917	5.2042	2.8153	2.5348	3.1058	1.7946		4.2545	4.6146	3.0864	2.5164	6.1650	5.4560	5.1536	3.8245	2.6252	3.1781
H12	2.6145	2.1580	4.0033	1.1029	4.8593	2.1977	6.3182	2.5164	3.0864	4.6146	4.2545		1.7795	4.9721	4.6428	2.5447	3.1146	2.5532	7.0213	6.5224	6.7619
H13	2.6145	2.1580	4.0033	1.1029	4.8593	2.1977	6.3182	3.0864	2.5164	4.2545	4.6146	1.7795		4.6428	4.9721	2.5447	2.5532	3.1146	7.0213	6.7619	6.5224
H14	2.6145	4.0033	2.1580	4.8593	1.1029	6.3182	2.1977	4.6146	4.2545	2.5164	3.0864	4.9721	4.6428		1.7795	7.0213	6.5224	6.7619	2.5447	3.1146	2.5532
H15	2.6145	4.0033	2.1580	4.8593	1.1029	6.3182	2.1977	4.2545	4.6146	3.0864	2.5164	4.6428	4.9721	1.7795		7.0213	6.7619	6.5224	2.5447	2.5532	3.1146
H16	4.6142	3.5236	5.9164	2.2000	7.0238	1.1023	8.4218	3.8245	3.8245	6.1650	6.1650	2.5447	2.5447	7.0213	7.0213		1.7858	1.7858	9.2237	8.6461	8.6461
H17	4.1619	2.8287	5.1964	2.2023	6.5022	1.1037	7.7369	3.1781	2.6252	5.1536	5.4560	3.1146	2.5532	6.5224	6.7619	1.7858		1.7881	8.6461	7.9623	7.7590
H18	4.1619	2.8287	5.1964	2.2023	6.5022	1.1037	7.7369	2.6252	3.1781	5.4560	5.1536	2.5532	3.1146	6.7619	6.5224	1.7858	1.7881		8.6461	7.7590	7.9623
H19	4.6142	5.9164	3.5236	7.0238	2.2000	8.4218	1.1023	6.1650	6.1650	3.8245	3.8245	7.0213	7.0213	2.5447	2.5447	9.2237	8.6461	8.6461		1.7858	1.7858
H20	4.1619	5.1964	2.8287	6.5022	2.2023	7.7369	1.1037	5.1536	5.4560	3.1781	2.6252	6.5224	6.7619	3.1146	2.5532	8.6461	7.9623	7.7590	1.7858		1.7881
H21	4.1619	5.1964	2.8287	6.5022	2.2023	7.7369	1.1037	5.4560	5.1536	2.6252	3.1781	6.7619	6.5224	2.5532	3.1146	8.6461	7.7590	7.9623	1.7858	1.7881

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	106.418	O1	C2	H8	111.101
O1	C2	H9	111.101	O1	C3	C5	106.418
O1	C3	H10	111.101	O1	C3	H11	111.101
C2	O1	C3	112.250	C2	C4	C6	111.929
C2	C4	H12	108.100	C2	C4	H13	108.100
C3	C5	C7	111.929	C3	C5	H14	108.100
C3	C5	H15	108.100	C4	C2	H8	110.246
C4	C2	H9	110.246	C4	C6	H16	110.713
C4	C6	H17	110.814	C4	C6	H18	110.814
C5	C3	H10	110.246	C5	C3	H11	110.246
C5	C7	H19	110.713	C5	C7	H20	110.814
C5	C7	H21	110.814	C6	C4	H12	110.502
C6	C4	H13	110.502	C7	C5	H14	110.502
C7	C5	H15	110.502	H8	C2	H9	107.751
H10	C3	H11	107.751	H12	C4	H13	107.557
H14	C5	H15	107.557	H16	C6	H17	108.094
H16	C6	H18	108.094	H17	C6	H18	108.204
H19	C7	H20	108.094	H19	C7	H21	108.094
H20	C7	H21	108.204

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.442
2	C	-0.098
3	C	-0.098
4	C	-0.369
5	C	-0.369
6	C	-0.528
7	C	-0.528
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.187
13	H	0.187
14	H	0.187
15	H	0.187
16	H	0.181
17	H	0.175
18	H	0.175
19	H	0.181
20	H	0.175
21	H	0.175

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	-1.035	1.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.188	0.000	0.000
y	0.000	-43.223	0.000
z	0.000	0.000	-46.812

Traceless
	x	y	z
x	-1.171	0.000	0.000
y	0.000	3.278	0.000
z	0.000	0.000	-2.107

Polar
3z²-r²	-4.213
x²-y²	-2.966
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	8.698	0.000	0.000
y	0.000	13.171	0.000
z	0.000	0.000	8.951

<r²> (average value of r²) Å²

<r²>	449.128
(<r²>)^1/2	21.193

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-310.411596
Energy at 298.15K	-310.427278
HF Energy	-310.411596
Nuclear repulsion energy	321.449132

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3053	4.84
2	A	3035	3019	70.10
3	A	3013	2996	1.37
4	A	2980	2964	2.65
5	A	2975	2959	4.99
6	A	2918	2902	3.27
7	A	2898	2882	88.58
8	A	1552	1544	2.04
9	A	1547	1539	5.05
10	A	1525	1517	10.14
11	A	1504	1496	1.48
12	A	1426	1418	7.05
13	A	1397	1389	1.65
14	A	1370	1362	0.79
15	A	1309	1302	0.24
16	A	1238	1231	0.00
17	A	1152	1146	1.45
18	A	1108	1102	5.91
19	A	1017	1012	2.04
20	A	938	933	2.45
21	A	884	880	8.55
22	A	861	856	0.46
23	A	741	736	2.10
24	A	465	462	0.52
25	A	339	337	0.79
26	A	269	268	1.21
27	A	172	171	0.09
28	A	125	124	0.00
29	A	56	55	0.00
30	B	3070	3053	38.78
31	B	3035	3019	29.39
32	B	3013	2996	31.73
33	B	2980	2964	59.04
34	B	2975	2959	50.74
35	B	2919	2903	111.90
36	B	2887	2871	12.25
37	B	1546	1538	5.79
38	B	1533	1525	6.21
39	B	1524	1516	8.63
40	B	1504	1496	5.69
41	B	1410	1403	16.90
42	B	1369	1361	3.86
43	B	1349	1342	55.43
44	B	1297	1290	1.02
45	B	1236	1229	2.20
46	B	1155	1149	2.13
47	B	1105	1099	1.47
48	B	1028	1022	95.77
49	B	984	978	103.23
50	B	936	930	0.89
51	B	842	838	0.74
52	B	787	783	6.96
53	B	485	482	0.90
54	B	318	317	1.51
55	B	242	241	5.57
56	B	183	182	4.24
57	B	69	69	1.62

Unscaled Zero Point Vibrational Energy (zpe) 41831.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 41600.9 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 BLYP/3-21G

A	B	C
0.16710	0.03741	0.03566

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.113
C2	0.059	1.228	0.933
C3	-0.059	-1.228	0.933
C4	0.000	2.409	-0.061
C5	0.000	-2.409	-0.061
C6	-1.313	2.371	-0.892
C7	1.313	-2.371	-0.892
H8	-0.802	1.275	1.633
H9	0.993	1.256	1.532
H10	0.802	-1.275	1.633
H11	-0.993	-1.256	1.532
H12	0.870	2.331	-0.735
H13	0.085	3.356	0.501
H14	-0.870	-2.331	-0.735
H15	-0.085	-3.356	0.501
H16	-1.310	3.140	-1.681
H17	-1.405	1.375	-1.348
H18	-2.188	2.541	-0.240
H19	1.310	-3.140	-1.681
H20	1.405	-1.375	-1.348
H21	2.188	-2.541	-0.240

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		1.4782	1.4782	2.4158	2.4158	2.8905	2.8905	2.1397	2.1394	2.1397	2.1394	2.6287	3.3794	2.6287	3.3794	3.8467	2.4492	3.3720	3.8467	2.4492	3.3720
C2	1.4782		2.4591	1.5453	3.7716	2.5534	4.2258	1.1102	1.1094	2.7029	2.7636	2.1580	2.1714	4.0392	4.6067	3.5166	2.7148	2.8553	5.2425	3.7137	4.4853
C3	1.4782	2.4591		3.7716	1.5453	4.2258	2.5534	2.7029	2.7636	1.1102	1.1094	4.0392	4.6067	2.1580	2.1714	5.2425	3.7137	4.4853	3.5166	2.7148	2.8553
C4	2.4158	1.5453	3.7716		4.8190	1.5541	5.0267	2.1906	2.2028	4.1336	4.1183	1.1033	1.1041	4.8667	5.7935	2.2079	2.1680	2.1995	5.9281	4.2370	5.4156
C5	2.4158	3.7716	1.5453	4.8190		5.0267	1.5541	4.1336	4.1183	2.1906	2.2028	4.8667	5.7935	1.1033	1.1041	5.9281	4.2370	5.4156	2.2079	2.1680	2.1995
C6	2.8905	2.5534	4.2258	1.5541	5.0267		5.4207	2.7993	3.5260	4.9131	4.3741	2.1890	2.2054	4.7256	6.0207	1.1021	1.0996	1.1041	6.1547	4.6503	6.0673
C7	2.8905	4.2258	2.5534	5.0267	1.5541	5.4207		4.9131	4.3741	2.7993	3.5260	4.7256	6.0207	2.1890	2.2054	6.1547	4.6503	6.0673	1.1021	1.0996	1.1041
H8	2.1397	1.1102	2.7029	2.1906	4.1336	2.7993	4.9131		1.7976	3.0120	2.5405	3.0848	2.5292	4.3144	4.8208	3.8366	3.0432	2.6525	5.9107	4.5581	5.1972
H9	2.1394	1.1094	2.7636	2.2028	4.1183	3.5260	4.3741	1.7976		2.5405	3.2028	2.5114	2.5091	4.6344	4.8473	4.3789	3.7492	3.8616	5.4546	3.9226	4.3577
H10	2.1397	2.7029	1.1102	4.1336	2.1906	4.9131	2.7993	3.0120	2.5405		1.7976	4.3144	4.8208	3.0848	2.5292	5.9107	4.5581	5.1972	3.8366	3.0432	2.6525
H11	2.1394	2.7636	1.1094	4.1183	2.2028	4.3741	3.5260	2.5405	3.2028	1.7976		4.6344	4.8473	2.5114	2.5091	5.4546	3.9226	4.3577	4.3789	3.7492	3.8616
H12	2.6287	2.1580	4.0392	1.1033	4.8667	2.1890	4.7256	3.0848	2.5114	4.3144	4.6344		1.7875	4.9764	5.8977	2.5107	2.5425	3.1051	5.5701	3.7943	5.0715
H13	3.3794	2.1714	4.6067	1.1041	5.7935	2.2054	6.0207	2.5292	2.5091	4.8208	4.8473	1.7875		5.8977	6.7141	2.5988	3.0925	2.5260	6.9618	5.2483	6.3048
H14	2.6287	4.0392	2.1580	4.8667	1.1033	4.7256	2.1890	4.3144	4.6344	3.0848	2.5114	4.9764	5.8977		1.7875	5.5701	3.7943	5.0715	2.5107	2.5425	3.1051
H15	3.3794	4.6067	2.1714	5.7935	1.1041	6.0207	2.2054	4.8208	4.8473	2.5292	2.5091	5.8977	6.7141	1.7875		6.9618	5.2483	6.3048	2.5988	3.0925	2.5260
H16	3.8467	3.5166	5.2425	2.2079	5.9281	1.1021	6.1547	3.8366	4.3789	5.9107	5.4546	2.5107	2.5988	5.5701	6.9618		1.7990	1.7901	6.8056	5.2791	6.8259
H17	2.4492	2.7148	3.7137	2.1680	4.2370	1.0996	4.6503	3.0432	3.7492	4.5581	3.9226	2.5425	3.0925	3.7943	5.2483	1.7990		1.7892	5.2791	3.9310	5.4286
H18	3.3720	2.8553	4.4853	2.1995	5.4156	1.1041	6.0673	2.6525	3.8616	5.1972	4.3577	3.1051	2.5260	5.0715	6.3048	1.7901	1.7892		6.8259	5.4286	6.7069
H19	3.8467	5.2425	3.5166	5.9281	2.2079	6.1547	1.1021	5.9107	5.4546	3.8366	4.3789	5.5701	6.9618	2.5107	2.5988	6.8056	5.2791	6.8259		1.7990	1.7901
H20	2.4492	3.7137	2.7148	4.2370	2.1680	4.6503	1.0996	4.5581	3.9226	3.0432	3.7492	3.7943	5.2483	2.5425	3.0925	5.2791	3.9310	5.4286	1.7990		1.7892
H21	3.3720	4.4853	2.8553	5.4156	2.1995	6.0673	1.1041	5.1972	4.3577	2.6525	3.8616	5.0715	6.3048	3.1051	2.5260	6.8259	5.4286	6.7069	1.7901	1.7892

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	106.052	O1	C2	H8	110.712
O1	C2	H9	110.740	O1	C3	C5	106.052
O1	C3	H10	110.712	O1	C3	H11	110.740
C2	O1	C3	112.574	C2	C4	C6	110.944
C2	C4	H12	107.968	C2	C4	H13	108.951
C3	C5	C7	110.944	C3	C5	H14	107.968
C3	C5	H15	108.951	C4	C2	H8	110.089
C4	C2	H9	111.092	C4	C6	H16	111.309
C4	C6	H17	108.342	C4	C6	H18	110.530
C5	C3	H10	110.089	C5	C3	H11	111.092
C5	C7	H19	111.309	C5	C7	H20	108.342
C5	C7	H21	110.530	C6	C4	H12	109.753
C6	C4	H13	110.989	C7	C5	H14	109.753
C7	C5	H15	110.989	H8	C2	H9	108.171
H10	C3	H11	108.171	H12	C4	H13	108.142
H14	C5	H15	108.142	H16	C6	H17	109.589
H16	C6	H18	108.467	H17	C6	H18	108.561
H19	C7	H20	109.589	H19	C7	H21	108.467
H20	C7	H21	108.561

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.432
2	C	-0.102
3	C	-0.102
4	C	-0.372
5	C	-0.372
6	C	-0.516
7	C	-0.516
8	H	0.158
9	H	0.161
10	H	0.158
11	H	0.161
12	H	0.187
13	H	0.170
14	H	0.187
15	H	0.170
16	H	0.168
17	H	0.197
18	H	0.166
19	H	0.168
20	H	0.197
21	H	0.166

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	1.164	1.164
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.903	0.502	0.000
y	0.502	-44.298	0.000
z	0.000	0.000	-45.434

Traceless
	x	y	z
x	-2.037	0.502	0.000
y	0.502	1.870	0.000
z	0.000	0.000	0.167

Polar
3z²-r²	0.333
x²-y²	-2.604
xy	0.502
xz	0.000
yz	0.000

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

	x	y	z
x	9.201	-0.558	0.000
y	-0.558	11.789	0.000
z	0.000	0.000	9.395

<r²> (average value of r²) Å²

<r²>	343.521
(<r²>)^1/2	18.534

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

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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