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 B3LYP/3-21G

	hartrees
Energy at 0K	-310.592920
Energy at 298.15K	-310.608437
HF Energy	-310.592920
Nuclear repulsion energy	311.354035

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	3007	45.55
2	A₁	3071	2963	31.31
3	A₁	3047	2940	14.28
4	A₁	2979	2875	70.94
5	A₁	1597	1541	0.59
6	A₁	1572	1516	8.66
7	A₁	1558	1504	1.97
8	A₁	1474	1422	0.66
9	A₁	1454	1403	4.22
10	A₁	1370	1321	0.03
11	A₁	1175	1134	0.04
12	A₁	1037	1001	0.65
13	A₁	947	914	10.70
14	A₁	931	899	12.68
15	A₁	426	412	0.69
16	A₁	314	303	0.08
17	A₁	100	97	0.23
18	A₂	3122	3012	0.00
19	A₂	3093	2984	0.00
20	A₂	2998	2893	0.00
21	A₂	1569	1514	0.00
22	A₂	1356	1308	0.00
23	A₂	1291	1246	0.00
24	A₂	1184	1143	0.00
25	A₂	935	902	0.00
26	A₂	797	769	0.00
27	A₂	238	230	0.00
28	A₂	138	133	0.00
29	A₂	79	76	0.00
30	B₁	3122	3013	111.02
31	B₁	3093	2984	2.89
32	B₁	3000	2894	105.04
33	B₁	1569	1514	18.03
34	B₁	1355	1308	0.02
35	B₁	1292	1247	1.06
36	B₁	1210	1168	2.69
37	B₁	949	915	4.02
38	B₁	798	770	7.23
39	B₁	237	229	0.10
40	B₁	157	152	6.85
41	B₁	50	48	0.47
42	B₂	3117	3007	17.97
43	B₂	3070	2962	4.71
44	B₂	3047	2940	33.62
45	B₂	2969	2865	12.43
46	B₂	1581	1526	11.34
47	B₂	1570	1515	0.16
48	B₂	1556	1502	4.08
49	B₂	1464	1413	13.29
50	B₂	1404	1355	31.94
51	B₂	1353	1305	17.77
52	B₂	1142	1102	13.35
53	B₂	1103	1065	181.78
54	B₂	1029	993	0.16
55	B₂	901	869	4.23
56	B₂	502	484	7.44
57	B₂	247	238	1.61

Unscaled Zero Point Vibrational Energy (zpe) 42926.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 41419.4 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 B3LYP/3-21G

A	B	C
0.44487	0.02599	0.02525

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.370
C2	0.000	1.214	-0.434
C3	0.000	-1.214	-0.434
C4	0.000	2.393	0.542
C5	0.000	-2.393	0.542
C6	0.000	3.746	-0.197
C7	0.000	-3.746	-0.197
H8	0.890	1.256	-1.083
H9	-0.890	1.256	-1.083
H10	-0.890	-1.256	-1.083
H11	0.890	-1.256	-1.083
H12	0.883	2.304	1.184
H13	-0.883	2.304	1.184
H14	-0.883	-2.304	1.184
H15	0.883	-2.304	1.184
H16	0.000	4.579	0.515
H17	-0.888	3.843	-0.832
H18	0.888	3.843	-0.832
H19	0.000	-4.579	0.515
H20	0.888	-3.843	-0.832
H21	-0.888	-3.843	-0.832

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		1.4561	1.4561	2.3992	2.3992	3.7888	3.7888	2.1173	2.1173	2.1173	2.1173	2.5985	2.5985	2.5985	2.5985	4.5808	4.1233	4.1233	4.5808	4.1233	4.1233
C2	1.4561		2.4271	1.5312	3.7365	2.5437	4.9654	1.1025	1.1025	2.7042	2.7042	2.1420	2.1420	3.9717	3.9717	3.4963	2.8035	2.8035	5.8694	5.1491	5.1491
C3	1.4561	2.4271		3.7365	1.5312	4.9654	2.5437	2.7042	2.7042	1.1025	1.1025	3.9717	3.9717	2.1420	2.1420	5.8694	5.1491	5.1491	3.4963	2.8035	2.8035
C4	2.3992	1.5312	3.7365		4.7862	1.5415	6.1835	2.1742	2.1742	4.0927	4.0927	1.0954	1.0954	4.8227	4.8227	2.1856	2.1862	2.1862	6.9717	6.4469	6.4469
C5	2.3992	3.7365	1.5312	4.7862		6.1835	1.5415	4.0927	4.0927	2.1742	2.1742	4.8227	4.8227	1.0954	1.0954	6.9717	6.4469	6.4469	2.1856	2.1862	2.1862
C6	3.7888	2.5437	4.9654	1.5415	6.1835		7.4923	2.7892	2.7892	5.1576	5.1576	2.1826	2.1826	6.2686	6.2686	1.0949	1.0965	1.0965	8.3550	7.6671	7.6671
C7	3.7888	4.9654	2.5437	6.1835	1.5415	7.4923		5.1576	5.1576	2.7892	2.7892	6.2686	6.2686	2.1826	2.1826	8.3550	7.6671	7.6671	1.0949	1.0965	1.0965
H8	2.1173	1.1025	2.7042	2.1742	4.0927	2.7892	5.1576		1.7807	3.0791	2.5120	2.4975	3.0634	4.5784	4.2208	3.7928	3.1490	2.5988	6.1146	5.1049	5.4057
H9	2.1173	1.1025	2.7042	2.1742	4.0927	2.7892	5.1576	1.7807		2.5120	3.0791	3.0634	2.4975	4.2208	4.5784	3.7928	2.5988	3.1490	6.1146	5.4057	5.1049
H10	2.1173	2.7042	1.1025	4.0927	2.1742	5.1576	2.7892	3.0791	2.5120		1.7807	4.5784	4.2208	2.4975	3.0634	6.1146	5.1049	5.4057	3.7928	3.1490	2.5988
H11	2.1173	2.7042	1.1025	4.0927	2.1742	5.1576	2.7892	2.5120	3.0791	1.7807		4.2208	4.5784	3.0634	2.4975	6.1146	5.4057	5.1049	3.7928	2.5988	3.1490
H12	2.5985	2.1420	3.9717	1.0954	4.8227	2.1826	6.2686	2.4975	3.0634	4.5784	4.2208		1.7670	4.9360	4.6089	2.5297	3.0934	2.5359	6.9716	6.4693	6.7075
H13	2.5985	2.1420	3.9717	1.0954	4.8227	2.1826	6.2686	3.0634	2.4975	4.2208	4.5784	1.7670		4.6089	4.9360	2.5297	2.5359	3.0934	6.9716	6.7075	6.4693
H14	2.5985	3.9717	2.1420	4.8227	1.0954	6.2686	2.1826	4.5784	4.2208	2.4975	3.0634	4.9360	4.6089		1.7670	6.9716	6.4693	6.7075	2.5297	3.0934	2.5359
H15	2.5985	3.9717	2.1420	4.8227	1.0954	6.2686	2.1826	4.2208	4.5784	3.0634	2.4975	4.6089	4.9360	1.7670		6.9716	6.7075	6.4693	2.5297	2.5359	3.0934
H16	4.5808	3.4963	5.8694	2.1856	6.9717	1.0949	8.3550	3.7928	3.7928	6.1146	6.1146	2.5297	2.5297	6.9716	6.9716		1.7735	1.7735	9.1571	8.5744	8.5744
H17	4.1233	2.8035	5.1491	2.1862	6.4469	1.0965	7.6671	3.1490	2.5988	5.1049	5.4057	3.0934	2.5359	6.4693	6.7075	1.7735		1.7759	8.5744	7.8879	7.6854
H18	4.1233	2.8035	5.1491	2.1862	6.4469	1.0965	7.6671	2.5988	3.1490	5.4057	5.1049	2.5359	3.0934	6.7075	6.4693	1.7735	1.7759		8.5744	7.6854	7.8879
H19	4.5808	5.8694	3.4963	6.9717	2.1856	8.3550	1.0949	6.1146	6.1146	3.7928	3.7928	6.9716	6.9716	2.5297	2.5297	9.1571	8.5744	8.5744		1.7735	1.7735
H20	4.1233	5.1491	2.8035	6.4469	2.1862	7.6671	1.0965	5.1049	5.4057	3.1490	2.5988	6.4693	6.7075	3.0934	2.5359	8.5744	7.8879	7.6854	1.7735		1.7759
H21	4.1233	5.1491	2.8035	6.4469	2.1862	7.6671	1.0965	5.4057	5.1049	2.5988	3.1490	6.7075	6.4693	2.5359	3.0934	8.5744	7.6854	7.8879	1.7735	1.7759

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	106.834	O1	C2	H8	110.935
O1	C2	H9	110.935	O1	C3	C5	106.834
O1	C3	H10	110.935	O1	C3	H11	110.935
C2	O1	C3	112.905	C2	C4	C6	111.751
C2	C4	H12	108.126	C2	C4	H13	108.126
C3	C5	C7	111.751	C3	C5	H14	108.126
C3	C5	H15	108.126	C4	C2	H8	110.222
C4	C2	H9	110.222	C4	C6	H16	110.854
C4	C6	H17	110.806	C4	C6	H18	110.806
C5	C3	H10	110.222	C5	C3	H11	110.222
C5	C7	H19	110.854	C5	C7	H20	110.806
C5	C7	H21	110.806	C6	C4	H12	110.587
C6	C4	H13	110.587	C7	C5	H14	110.587
C7	C5	H15	110.587	H8	C2	H9	107.715
H10	C3	H11	107.715	H12	C4	H13	107.517
H14	C5	H15	107.517	H16	C6	H17	108.052
H16	C6	H18	108.052	H17	C6	H18	108.158
H19	C7	H20	108.052	H19	C7	H21	108.052
H20	C7	H21	108.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.494
2	C	-0.093
3	C	-0.093
4	C	-0.405
5	C	-0.405
6	C	-0.563
7	C	-0.563
8	H	0.168
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.203
13	H	0.203
14	H	0.203
15	H	0.203
16	H	0.194
17	H	0.187
18	H	0.187
19	H	0.194
20	H	0.187
21	H	0.187

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	-1.132	1.132
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.007	0.000	0.000
y	0.000	-43.135	0.000
z	0.000	0.000	-46.708

Traceless
	x	y	z
x	-1.085	0.000	0.000
y	0.000	3.222	0.000
z	0.000	0.000	-2.137

Polar
3z²-r²	-4.274
x²-y²	-2.872
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	8.524	0.000	0.000
y	0.000	12.457	0.000
z	0.000	0.000	8.722

<r²> (average value of r²) Å²

<r²>	442.023
(<r²>)^1/2	21.024

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-310.595725
Energy at 298.15K	-310.611611
HF Energy	-310.595725
Nuclear repulsion energy	324.272302

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3040	3.94
2	A	3116	3007	63.68
3	A	3096	2987	0.27
4	A	3062	2954	3.41
5	A	3052	2945	3.97
6	A	3013	2907	2.96
7	A	2988	2883	79.56
8	A	1592	1536	2.59
9	A	1582	1526	6.18
10	A	1561	1506	9.73
11	A	1541	1487	1.25
12	A	1469	1417	6.29
13	A	1440	1390	3.55
14	A	1410	1360	0.29
15	A	1346	1299	0.56
16	A	1280	1235	0.00
17	A	1190	1148	1.61
18	A	1146	1106	7.20
19	A	1057	1020	2.55
20	A	965	932	1.97
21	A	924	892	10.67
22	A	891	860	0.67
23	A	766	739	1.53
24	A	480	463	0.39
25	A	349	336	0.88
26	A	276	266	1.13
27	A	175	168	0.09
28	A	126	122	0.00
29	A	55	54	0.00
30	B	3151	3040	34.33
31	B	3116	3007	28.25
32	B	3096	2987	27.43
33	B	3062	2954	57.45
34	B	3052	2945	47.62
35	B	3014	2908	95.58
36	B	2978	2874	8.99
37	B	1581	1525	7.00
38	B	1573	1518	7.72
39	B	1561	1506	7.17
40	B	1541	1487	7.19
41	B	1450	1399	19.96
42	B	1409	1360	3.04
43	B	1393	1344	49.42
44	B	1335	1288	0.13
45	B	1279	1234	3.28
46	B	1193	1151	2.80
47	B	1144	1104	10.86
48	B	1089	1050	139.68
49	B	1025	989	53.83
50	B	965	932	0.22
51	B	873	842	0.74
52	B	810	782	7.89
53	B	500	483	1.16
54	B	327	315	1.67
55	B	248	239	5.92
56	B	187	180	5.03
57	B	72	69	1.88

Unscaled Zero Point Vibrational Energy (zpe) 43058.2 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 41546.9 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 B3LYP/3-21G

A	B	C
0.16906	0.03818	0.03633

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.126
C2	0.054	1.218	0.928
C3	-0.054	-1.218	0.928
C4	0.000	2.388	-0.060
C5	0.000	-2.388	-0.060
C6	-1.297	2.343	-0.893
C7	1.297	-2.343	-0.893
H8	-0.805	1.265	1.618
H9	0.977	1.247	1.528
H10	0.805	-1.265	1.618
H11	-0.977	-1.247	1.528
H12	0.869	2.311	-0.723
H13	0.077	3.331	0.496
H14	-0.869	-2.311	-0.723
H15	-0.077	-3.331	0.496
H16	-1.297	3.112	-1.673
H17	-1.379	1.356	-1.353
H18	-2.172	2.502	-0.250
H19	1.297	-3.112	-1.673
H20	1.379	-1.356	-1.353
H21	2.172	-2.502	-0.250

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		1.4591	1.4591	2.3954	2.3954	2.8656	2.8656	2.1151	2.1148	2.1151	2.1148	2.6112	3.3518	2.6112	3.3518	3.8210	2.4351	3.3344	3.8210	2.4351	3.3344
C2	1.4591		2.4376	1.5330	3.7392	2.5314	4.1884	1.1020	1.1010	2.6841	2.7374	2.1422	2.1569	4.0040	4.5706	3.4896	2.6978	2.8270	5.2014	3.6861	4.4397
C3	1.4591	2.4376		3.7392	1.5330	4.1884	2.5314	2.6841	2.7374	1.1020	1.1010	4.0040	4.5706	2.1422	2.1569	5.2014	3.6861	4.4397	3.4896	2.6978	2.8270
C4	2.3954	1.5330	3.7392		4.7763	1.5421	4.9761	2.1736	2.1859	4.1001	4.0850	1.0958	1.0967	4.8248	5.7461	2.1924	2.1540	2.1834	5.8762	4.1944	5.3539
C5	2.3954	3.7392	1.5330	4.7763		4.9761	1.5421	4.1001	4.0850	2.1736	2.1859	4.8248	5.7461	1.0958	1.0967	5.8762	4.1944	5.3539	2.1924	2.1540	2.1834
C6	2.8656	2.5314	4.1884	1.5421	4.9761		5.3566	2.7763	3.4974	4.8726	4.3415	2.1730	2.1887	4.6771	5.9672	1.0949	1.0925	1.0968	6.0904	4.5890	5.9934
C7	2.8656	4.1884	2.5314	4.9761	1.5421	5.3566		4.8726	4.3415	2.7763	3.4974	4.6771	5.9672	2.1730	2.1887	6.0904	4.5890	5.9934	1.0949	1.0925	1.0968
H8	2.1151	1.1020	2.6841	2.1736	4.1001	2.7763	4.8726		1.7838	2.9990	2.5194	3.0621	2.5106	4.2751	4.7865	3.8052	3.0277	2.6247	5.8654	4.5242	5.1519
H9	2.1148	1.1010	2.7374	2.1859	4.0850	3.4974	4.3415	1.7838		2.5194	3.1674	2.4923	2.4934	4.5970	4.8090	4.3464	3.7232	3.8278	5.4166	3.9034	4.3175
H10	2.1151	2.6841	1.1020	4.1001	2.1736	4.8726	2.7763	2.9990	2.5194		1.7838	4.2751	4.7865	3.0621	2.5106	5.8654	4.5242	5.1519	3.8052	3.0277	2.6247
H11	2.1148	2.7374	1.1010	4.0850	2.1859	4.3415	3.4974	2.5194	3.1674	1.7838		4.5970	4.8090	2.4923	2.4934	5.4166	3.9034	4.3175	4.3464	3.7232	3.8278
H12	2.6112	2.1422	4.0040	1.0958	4.8248	2.1730	4.6771	3.0621	2.4923	4.2751	4.5970		1.7752	4.9383	5.8489	2.4969	2.5225	3.0835	5.5219	3.7558	5.0085
H13	3.3518	2.1569	4.5706	1.0967	5.7461	2.1887	5.9672	2.5106	2.4934	4.7865	4.8090	1.7752		5.8489	6.6628	2.5764	3.0720	2.5105	6.9058	5.2036	6.2417
H14	2.6112	4.0040	2.1422	4.8248	1.0958	4.6771	2.1730	4.2751	4.5970	3.0621	2.4923	4.9383	5.8489		1.7752	5.5219	3.7558	5.0085	2.4969	2.5225	3.0835
H15	3.3518	4.5706	2.1569	5.7461	1.0967	5.9672	2.1887	4.7865	4.8090	2.5106	2.4934	5.8489	6.6628	1.7752		6.9058	5.2036	6.2417	2.5764	3.0720	2.5105
H16	3.8210	3.4896	5.2014	2.1924	5.8762	1.0949	6.0904	3.8052	4.3464	5.8654	5.4166	2.4969	2.5764	5.5219	6.9058		1.7862	1.7777	6.7422	5.2176	6.7503
H17	2.4351	2.6978	3.6861	2.1540	4.1944	1.0925	4.5890	3.0277	3.7232	4.5242	3.9034	2.5225	3.0720	3.7558	5.2036	1.7862		1.7770	5.2176	3.8681	5.3580
H18	3.3344	2.8270	4.4397	2.1834	5.3539	1.0968	5.9934	2.6247	3.8278	5.1519	4.3175	3.0835	2.5105	5.0085	6.2417	1.7777	1.7770		6.7503	5.3580	6.6261
H19	3.8210	5.2014	3.4896	5.8762	2.1924	6.0904	1.0949	5.8654	5.4166	3.8052	4.3464	5.5219	6.9058	2.4969	2.5764	6.7422	5.2176	6.7503		1.7862	1.7777
H20	2.4351	3.6861	2.6978	4.1944	2.1540	4.5890	1.0925	4.5242	3.9034	3.0277	3.7232	3.7558	5.2036	2.5225	3.0720	5.2176	3.8681	5.3580	1.7862		1.7770
H21	3.3344	4.4397	2.8270	5.3539	2.1834	5.9934	1.0968	5.1519	4.3175	2.6247	3.8278	5.0085	6.2417	3.0835	2.5105	6.7503	5.3580	6.6261	1.7777	1.7770

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	106.341	O1	C2	H8	110.578
O1	C2	H9	110.611	O1	C3	C5	106.341
O1	C3	H10	110.578	O1	C3	H11	110.611
C2	O1	C3	113.293	C2	C4	C6	110.811
C2	C4	H12	107.995	C2	C4	H13	109.085
C3	C5	C7	110.811	C3	C5	H14	107.995
C3	C5	H15	109.085	C4	C2	H8	110.078
C4	C2	H9	111.107	C4	C6	H16	111.358
C4	C6	H17	108.483	C4	C6	H18	110.529
C5	C3	H10	110.078	C5	C3	H11	111.107
C5	C7	H19	111.358	C5	C7	H20	108.483
C5	C7	H21	110.529	C6	C4	H12	109.772
C6	C4	H13	110.958	C7	C5	H14	109.772
C7	C5	H15	110.958	H8	C2	H9	108.141
H10	C3	H11	108.141	H12	C4	H13	108.131
H14	C5	H15	108.131	H16	C6	H17	109.493
H16	C6	H18	108.410	H17	C6	H18	108.522
H19	C7	H20	109.493	H19	C7	H21	108.410
H20	C7	H21	108.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.485
2	C	-0.100
3	C	-0.100
4	C	-0.407
5	C	-0.407
6	C	-0.551
7	C	-0.551
8	H	0.170
9	H	0.174
10	H	0.170
11	H	0.174
12	H	0.203
13	H	0.184
14	H	0.203
15	H	0.184
16	H	0.181
17	H	0.213
18	H	0.177
19	H	0.181
20	H	0.213
21	H	0.177

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	1.250	1.250
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.759	0.515	0.000
y	0.515	-44.156	0.000
z	0.000	0.000	-45.200

Traceless
	x	y	z
x	-2.081	0.515	0.000
y	0.515	1.823	0.000
z	0.000	0.000	0.258

Polar
3z²-r²	0.516
x²-y²	-2.603
xy	0.515
xz	0.000
yz	0.000

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

	x	y	z
x	8.960	-0.504	0.000
y	-0.504	11.245	0.000
z	0.000	0.000	9.117

<r²> (average value of r²) Å²

<r²>	337.651
(<r²>)^1/2	18.375

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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