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/CEP-121G

	hartrees
Energy at 0K	-58.232942
Energy at 298.15K	-58.248325
HF Energy	-58.232942
Nuclear repulsion energy	178.015727

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	2993	90.29
2	A₁	3007	2931	55.11
3	A₁	2980	2904	39.58
4	A₁	2932	2857	115.16
5	A₁	1544	1505	6.29
6	A₁	1529	1490	7.90
7	A₁	1518	1479	0.24
8	A₁	1447	1410	0.09
9	A₁	1430	1393	3.46
10	A₁	1349	1315	0.81
11	A₁	1165	1135	0.06
12	A₁	1057	1030	2.22
13	A₁	945	921	9.53
14	A₁	917	894	15.07
15	A₁	416	405	0.79
16	A₁	306	298	0.23
17	A₁	101	98	0.27
18	A₂	3073	2995	0.00
19	A₂	3044	2966	0.00
20	A₂	2970	2894	0.00
21	A₂	1523	1484	0.00
22	A₂	1310	1277	0.00
23	A₂	1258	1226	0.00
24	A₂	1169	1139	0.00
25	A₂	900	877	0.00
26	A₂	773	753	0.00
27	A₂	224	218	0.00
28	A₂	126	123	0.00
29	A₂	69	67	0.00
30	B₁	3074	2996	228.13
31	B₁	3044	2966	0.60
32	B₁	2973	2897	121.12
33	B₁	1523	1484	17.28
34	B₁	1314	1281	0.14
35	B₁	1264	1231	1.99
36	B₁	1191	1160	6.27
37	B₁	912	889	3.12
38	B₁	776	756	4.65
39	B₁	225	220	0.21
40	B₁	142	138	8.68
41	B₁	53	51	0.41
42	B₂	3071	2993	34.33
43	B₂	3007	2930	1.55
44	B₂	2979	2903	70.13
45	B₂	2920	2845	15.85
46	B₂	1536	1497	6.73
47	B₂	1523	1484	0.00
48	B₂	1514	1476	7.41
49	B₂	1433	1396	10.76
50	B₂	1397	1362	23.04
51	B₂	1333	1299	14.68
52	B₂	1131	1102	0.34
53	B₂	1090	1062	223.61
54	B₂	1047	1020	4.68
55	B₂	893	871	0.90
56	B₂	496	483	5.53
57	B₂	246	240	1.30

Unscaled Zero Point Vibrational Energy (zpe) 42128.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 41054.6 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 B3LYP/CEP-121G

A	B	C
0.44527	0.02538	0.02468

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.370
C2	0.000	1.229	-0.427
C3	0.000	-1.229	-0.427
C4	0.000	2.427	0.541
C5	0.000	-2.427	0.541
C6	0.000	3.787	-0.203
C7	0.000	-3.787	-0.203
H8	0.895	1.252	-1.076
H9	-0.895	1.252	-1.076
H10	-0.895	-1.252	-1.076
H11	0.895	-1.252	-1.076
H12	0.882	2.349	1.191
H13	-0.882	2.349	1.191
H14	-0.882	-2.349	1.191
H15	0.882	-2.349	1.191
H16	0.000	4.621	0.511
H17	-0.888	3.896	-0.842
H18	0.888	3.896	-0.842
H19	0.000	-4.621	0.511
H20	0.888	-3.896	-0.842
H21	-0.888	-3.896	-0.842

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		1.4652	1.4652	2.4329	2.4329	3.8305	3.8305	2.1120	2.1120	2.1120	2.1120	2.6401	2.6401	2.6401	2.6401	4.6230	4.1759	4.1759	4.6230	4.1759	4.1759
C2	1.4652		2.4589	1.5394	3.7822	2.5676	5.0218	1.1059	1.1059	2.7165	2.7165	2.1561	2.1561	4.0251	4.0251	3.5187	2.8411	2.8411	5.9250	5.2184	5.2184
C3	1.4652	2.4589		3.7822	1.5394	5.0218	2.5676	2.7165	2.7165	1.1059	1.1059	4.0251	4.0251	2.1561	2.1561	5.9250	5.2184	5.2184	3.5187	2.8411	2.8411
C4	2.4329	1.5394	3.7822		4.8538	1.5506	6.2586	2.1900	2.1900	4.1169	4.1169	1.0987	1.0987	4.9001	4.9001	2.1941	2.2045	2.2045	7.0478	6.5330	6.5330
C5	2.4329	3.7822	1.5394	4.8538		6.2586	1.5506	4.1169	4.1169	2.1900	2.1900	4.9001	4.9001	1.0987	1.0987	7.0478	6.5330	6.5330	2.1941	2.2045	2.2045
C6	3.8305	2.5676	5.0218	1.5506	6.2586		7.5747	2.8269	2.8269	5.1919	5.1919	2.1889	2.1889	6.3544	6.3544	1.0979	1.0996	1.0996	8.4385	7.7608	7.7608
C7	3.8305	5.0218	2.5676	6.2586	1.5506	7.5747		5.1919	5.1919	2.8269	2.8269	6.3544	6.3544	2.1889	2.1889	8.4385	7.7608	7.7608	1.0979	1.0996	1.0996
H8	2.1120	1.1059	2.7165	2.1900	4.1169	2.8269	5.1919		1.7893	3.0774	2.5037	2.5190	3.0826	4.6114	4.2554	3.8302	3.1977	2.6545	6.1489	5.1532	5.4529
H9	2.1120	1.1059	2.7165	2.1900	4.1169	2.8269	5.1919	1.7893		2.5037	3.0774	3.0826	2.5190	4.2554	4.6114	3.8302	2.6545	3.1977	6.1489	5.4529	5.1532
H10	2.1120	2.7165	1.1059	4.1169	2.1900	5.1919	2.8269	3.0774	2.5037		1.7893	4.6114	4.2554	2.5190	3.0826	6.1489	5.1532	5.4529	3.8302	3.1977	2.6545
H11	2.1120	2.7165	1.1059	4.1169	2.1900	5.1919	2.8269	2.5037	3.0774	1.7893		4.2554	4.6114	3.0826	2.5190	6.1489	5.4529	5.1532	3.8302	2.6545	3.1977
H12	2.6401	2.1561	4.0251	1.0987	4.9001	2.1889	6.3544	2.5190	3.0826	4.6114	4.2554		1.7643	5.0185	4.6981	2.5301	3.1083	2.5549	7.0583	6.5677	6.8021
H13	2.6401	2.1561	4.0251	1.0987	4.9001	2.1889	6.3544	3.0826	2.5190	4.2554	4.6114	1.7643		4.6981	5.0185	2.5301	2.5549	3.1083	7.0583	6.8021	6.5677
H14	2.6401	4.0251	2.1561	4.9001	1.0987	6.3544	2.1889	4.6114	4.2554	2.5190	3.0826	5.0185	4.6981		1.7643	7.0583	6.5677	6.8021	2.5301	3.1083	2.5549
H15	2.6401	4.0251	2.1561	4.9001	1.0987	6.3544	2.1889	4.2554	4.6114	3.0826	2.5190	4.6981	5.0185	1.7643		7.0583	6.8021	6.5677	2.5301	2.5549	3.1083
H16	4.6230	3.5187	5.9250	2.1941	7.0478	1.0979	8.4385	3.8302	3.8302	6.1489	6.1489	2.5301	2.5301	7.0583	7.0583		1.7738	1.7738	9.2416	8.6693	8.6693
H17	4.1759	2.8411	5.2184	2.2045	6.5330	1.0996	7.7608	3.1977	2.6545	5.1532	5.4529	3.1083	2.5549	6.5677	6.8021	1.7738		1.7766	8.6693	7.9919	7.7919
H18	4.1759	2.8411	5.2184	2.2045	6.5330	1.0996	7.7608	2.6545	3.1977	5.4529	5.1532	2.5549	3.1083	6.8021	6.5677	1.7738	1.7766		8.6693	7.7919	7.9919
H19	4.6230	5.9250	3.5187	7.0478	2.1941	8.4385	1.0979	6.1489	6.1489	3.8302	3.8302	7.0583	7.0583	2.5301	2.5301	9.2416	8.6693	8.6693		1.7738	1.7738
H20	4.1759	5.2184	2.8411	6.5330	2.2045	7.7608	1.0996	5.1532	5.4529	3.1977	2.6545	6.5677	6.8021	3.1083	2.5549	8.6693	7.9919	7.7919	1.7738		1.7766
H21	4.1759	5.2184	2.8411	6.5330	2.2045	7.7608	1.0996	5.4529	5.1532	2.6545	3.1977	6.8021	6.5677	2.5549	3.1083	8.6693	7.7919	7.9919	1.7738	1.7766

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	108.111	O1	C2	H8	109.667
O1	C2	H9	109.667	O1	C3	C5	108.111
O1	C3	H10	109.667	O1	C3	H11	109.667
C2	O1	C3	114.093	C2	C4	C6	112.388
C2	C4	H12	108.474	C2	C4	H13	108.474
C3	C5	C7	112.388	C3	C5	H14	108.474
C3	C5	H15	108.474	C4	C2	H8	110.699
C4	C2	H9	110.699	C4	C6	H16	110.715
C4	C6	H17	111.437	C4	C6	H18	111.437
C5	C3	H10	110.699	C5	C3	H11	110.699
C5	C7	H19	110.715	C5	C7	H20	111.437
C5	C7	H21	111.437	C6	C4	H12	110.254
C6	C4	H13	110.254	C7	C5	H14	110.254
C7	C5	H15	110.254	H8	C2	H9	107.993
H10	C3	H11	107.993	H12	C4	H13	106.814
H14	C5	H15	106.814	H16	C6	H17	107.650
H16	C6	H18	107.650	H17	C6	H18	107.774
H19	C7	H20	107.650	H19	C7	H21	107.650
H20	C7	H21	107.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	O	-0.266
2	C	-0.136
3	C	-0.136
4	C	-0.182
5	C	-0.182
6	C	-0.483
7	C	-0.483
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.142
13	H	0.142
14	H	0.142
15	H	0.142
16	H	0.153
17	H	0.140
18	H	0.140
19	H	0.153
20	H	0.140
21	H	0.140

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	-1.335	1.335
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.507	0.000	0.000
y	0.000	-43.560	0.000
z	0.000	0.000	-47.940

Traceless
	x	y	z
x	-0.758	0.000	0.000
y	0.000	3.664	0.000
z	0.000	0.000	-2.906

Polar
3z²-r²	-5.812
x²-y²	-2.948
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	10.024	0.000	0.000
y	0.000	14.268	0.000
z	0.000	0.000	10.387

<r²> (average value of r²) Å²

<r²>	362.544
(<r²>)^1/2	19.041

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-58.233149
Energy at 298.15K	-58.248743
HF Energy	-58.233149
Nuclear repulsion energy	183.723035

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3017	16.56
2	A	3065	2987	107.57
3	A	3038	2960	5.57
4	A	2995	2919	11.64
5	A	2983	2907	16.23
6	A	2972	2896	0.01
7	A	2932	2857	124.39
8	A	1537	1498	2.94
9	A	1533	1493	7.19
10	A	1517	1478	6.09
11	A	1502	1464	0.40
12	A	1442	1405	3.52
13	A	1421	1385	1.67
14	A	1386	1351	0.50
15	A	1310	1276	0.68
16	A	1253	1221	0.01
17	A	1172	1142	1.70
18	A	1133	1104	5.20
19	A	1082	1054	6.18
20	A	935	912	0.03
21	A	906	883	14.61
22	A	887	864	2.28
23	A	749	730	0.79
24	A	463	451	0.06
25	A	320	312	0.30
26	A	256	249	0.73
27	A	161	157	0.12
28	A	105	102	0.06
29	A	40	39	0.00
30	B	3095	3016	82.32
31	B	3065	2987	66.57
32	B	3038	2960	44.31
33	B	2994	2918	122.48
34	B	2983	2907	155.73
35	B	2974	2898	38.86
36	B	2921	2846	9.05
37	B	1532	1493	10.82
38	B	1523	1484	1.25
39	B	1514	1475	16.12
40	B	1502	1464	6.76
41	B	1428	1392	15.39
42	B	1387	1351	1.60
43	B	1377	1342	47.01
44	B	1302	1269	1.06
45	B	1261	1229	6.10
46	B	1173	1143	3.99
47	B	1123	1094	33.54
48	B	1102	1074	86.40
49	B	1015	990	101.51
50	B	935	911	0.62
51	B	869	847	0.31
52	B	792	772	2.67
53	B	483	470	1.84
54	B	318	310	0.78
55	B	211	205	2.03
56	B	156	152	7.57
57	B	72	70	2.43

Unscaled Zero Point Vibrational Energy (zpe) 42164.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 41089.5 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/CEP-121G

A	B	C
0.17427	0.03533	0.03374

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

Geometric Data calculated at B3LYP/CEP-121G An error occurred on the server when processing the URL. Please contact the system administrator.

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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