CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-322.795545
Energy at 298.15K
HF Energy	-321.808756
Nuclear repulsion energy	234.345407

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3016	24.47
2	A'	3100	2946	28.57
3	A'	3083	2930	34.96
4	A'	3079	2926	8.85
5	A'	1654	1572	123.80
6	A'	1559	1482	18.61
7	A'	1545	1468	3.67
8	A'	1532	1456	2.22
9	A'	1453	1381	12.44
10	A'	1450	1378	18.22
11	A'	1356	1288	4.19
12	A'	1185	1126	5.62
13	A'	1107	1052	33.55
14	A'	1077	1023	8.62
15	A'	947	900	96.89
16	A'	852	810	497.47
17	A'	669	636	78.18
18	A'	397	377	0.13
19	A'	357	340	3.44
20	A'	158	150	0.38
21	A"	3172	3015	61.54
22	A"	3154	2997	3.15
23	A"	3137	2981	6.01
24	A"	1544	1467	10.68
25	A"	1352	1285	0.02
26	A"	1302	1237	0.34
27	A"	1215	1155	0.96
28	A"	916	870	1.51
29	A"	775	736	2.17
30	A"	243	231	0.03
31	A"	212	202	1.04
32	A"	102	97	1.35
33	A"	50i	47i	0.12

Unscaled Zero Point Vibrational Energy (zpe) 23402.8 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 22239.7 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 MP2/6-311G*

A	B	C
0.71978	0.04542	0.04377

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.943	2.177	0.000
C2	-1.510	0.712	0.000
C3	0.000	0.582	0.000
O4	0.307	-0.821	0.000
N5	1.667	-1.016	0.000
O6	1.963	-2.162	0.000
H7	-3.032	2.259	0.000
H8	-1.569	2.701	0.884
H9	-1.569	2.701	-0.884
H10	-1.906	0.196	-0.880
H11	-1.906	0.196	0.880
H12	0.435	1.049	0.890
H13	0.435	1.049	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5283	2.5138	3.7485	4.8190	5.8382	1.0919	1.0933	1.0933	2.1678	2.1678	2.7780	2.7780
C2	1.5283		1.5153	2.3768	3.6157	4.5076	2.1703	2.1776	2.1776	1.0940	1.0940	2.1648	2.1648
C3	2.5138	1.5153		1.4365	2.3088	3.3739	3.4645	2.7810	2.7810	2.1343	2.1343	1.0948	1.0948
O4	3.7485	2.3768	1.4365		1.3739	2.1311	4.5423	4.0874	4.0874	2.5894	2.5894	2.0751	2.0751
N5	4.8190	3.6157	2.3088	1.3739		1.1838	5.7269	5.0066	5.0066	3.8738	3.8738	2.5636	2.5636
O6	5.8382	4.5076	3.3739	2.1311	1.1838		6.6703	6.0750	6.0750	4.6158	4.6158	3.6656	3.6656
H7	1.0919	2.1703	3.4645	4.5423	5.7269	6.6703		1.7650	1.7650	2.5092	2.5092	3.7777	3.7777
H8	1.0933	2.1776	2.7810	4.0874	5.0066	6.0750	1.7650		1.7685	3.0818	2.5268	2.5971	3.1452
H9	1.0933	2.1776	2.7810	4.0874	5.0066	6.0750	1.7650	1.7685		2.5268	3.0818	3.1452	2.5971
H10	2.1678	1.0940	2.1343	2.5894	3.8738	4.6158	2.5092	3.0818	2.5268		1.7602	3.0556	2.4908
H11	2.1678	1.0940	2.1343	2.5894	3.8738	4.6158	2.5092	2.5268	3.0818	1.7602		2.4908	3.0556
H12	2.7780	2.1648	1.0948	2.0751	2.5636	3.6656	3.7777	2.5971	3.1452	3.0556	2.4908		1.7796
H13	2.7780	2.1648	1.0948	2.0751	2.5636	3.6656	3.7777	3.1452	2.5971	2.4908	3.0556	1.7796

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.365	C1	C2	H10	110.429
C1	C2	H11	110.429	C2	C1	H7	110.751
C2	C1	H8	111.250	C2	C1	H9	111.250
C2	C3	O4	107.229	C2	C3	H12	111.046
C2	C3	H13	111.046	C3	C2	H10	108.688
C3	C2	H11	108.688	C3	O4	N5	110.451
O4	C3	H12	109.379	O4	C3	H13	109.379
O4	N5	O6	112.642	H7	C1	H8	107.741
H7	C1	H9	107.741	H8	C1	H9	107.953
H10	C2	H11	107.120	H12	C3	H13	108.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-322.797871
Energy at 298.15K	-322.806966
HF Energy	-321.807880
Nuclear repulsion energy	241.840604

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3024	24.10
2	A	3169	3011	33.36
3	A	3157	3000	20.76
4	A	3135	2980	11.95
5	A	3090	2936	36.31
6	A	3083	2929	14.55
7	A	3082	2929	18.28
8	A	1662	1579	147.21
9	A	1549	1472	13.42
10	A	1541	1465	9.47
11	A	1529	1453	3.07
12	A	1520	1444	3.21
13	A	1454	1382	8.14
14	A	1430	1359	12.52
15	A	1407	1337	0.87
16	A	1331	1265	4.40
17	A	1319	1254	9.86
18	A	1213	1153	11.97
19	A	1141	1085	8.63
20	A	1117	1062	32.75
21	A	1027	976	11.67
22	A	947	900	67.43
23	A	902	857	2.10
24	A	838	796	354.07
25	A	790	751	99.74
26	A	613	582	72.81
27	A	462	439	17.89
28	A	394	375	3.31
29	A	284	270	1.88
30	A	258	246	1.11
31	A	186	177	0.37
32	A	115	109	0.98
33	A	57	54	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23491.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 22324.1 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 MP2/6-311G*

A	B	C
0.25325	0.06896	0.05903

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

Geometric Data calculated at MP2/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.741	1.175	0.061
C2	1.780	-0.329	-0.186
C3	0.522	-1.033	0.287
O4	-0.611	-0.552	-0.452
N5	-1.507	0.109	0.428
O6	-2.433	0.546	-0.159
H7	2.663	1.650	-0.280
H8	1.622	1.395	1.126
H9	0.908	1.635	-0.474
H10	1.913	-0.534	-1.253
H11	2.631	-0.783	0.335
H12	0.575	-2.112	0.119
H13	0.336	-0.845	1.350

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5247	2.5317	2.9624	3.4376	4.2267	1.0922	1.0937	1.0918	2.1624	2.1678	3.4874	2.7766
C2	1.5247		1.5169	2.4157	3.3719	4.3029	2.1693	2.1727	2.1682	1.0947	1.0966	2.1727	2.1696
C3	2.5317	1.5169		1.4352	2.3317	3.3797	3.4789	2.7948	2.8010	2.1347	2.1250	1.0933	1.0954
O4	2.9624	2.4157	1.4352		1.4193	2.1476	3.9492	3.3570	2.6630	2.6483	3.3445	2.0413	2.0569
N5	3.4376	3.3719	2.3317	1.4193		1.1811	4.5015	3.4542	2.9962	3.8647	4.2339	3.0596	2.2705
O6	4.2267	4.3029	3.3797	2.1476	1.1811		5.2156	4.3379	3.5285	4.6101	5.2592	4.0241	3.4471
H7	1.0922	2.1693	3.4789	3.9492	4.5015	5.2156		1.7680	1.7654	2.5052	2.5094	4.3205	3.7804
H8	1.0937	2.1727	2.7948	3.3570	3.4542	4.3379	1.7680		1.7687	3.0767	2.5274	3.7959	2.5923
H9	1.0918	2.1682	2.8010	2.6630	2.9962	3.5285	1.7654	1.7687		2.5138	3.0772	3.8081	3.1310
H10	2.1624	1.0947	2.1347	2.6483	3.8647	4.6101	2.5052	3.0767	2.5138		1.7608	2.4826	3.0591
H11	2.1678	1.0966	2.1250	3.3445	4.2339	5.2592	2.5094	2.5274	3.0772	1.7608		2.4576	2.5099
H12	3.4874	2.1727	1.0933	2.0413	3.0596	4.0241	4.3205	3.7959	3.8081	2.4826	2.4576		1.7825
H13	2.7766	2.1696	1.0954	2.0569	2.2705	3.4471	3.7804	2.5923	3.1310	3.0591	2.5099	1.7825

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.686	C1	C2	H10	110.207
C1	C2	H11	110.519	C2	C1	H7	110.904
C2	C1	H8	111.084	C2	C1	H9	110.837
C2	C3	O4	109.797	C2	C3	H12	111.661
C2	C3	H13	111.280	C3	C2	H10	108.568
C3	C2	H11	107.714	C3	O4	N5	109.540
O4	C3	H12	106.891	O4	C3	H13	107.988
O4	N5	O6	111.019	H7	C1	H8	107.959
H7	C1	H9	107.868	H8	C1	H9	108.057
H10	C2	H11	106.942	H12	C3	H13	109.061

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇ONO (Propyl nitrite)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7ONO (Propyl nitrite)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)