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 CCD/cc-pVDZ

	hartrees
Energy at 0K	-322.768560
Energy at 298.15K	-322.777341
HF Energy	-321.763089
Nuclear repulsion energy	234.332819

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3023	26.17
2	A'	3084	2951	20.95
3	A'	3066	2934	38.50
4	A'	3060	2927	17.37
5	A'	1807	1729	153.60
6	A'	1529	1463	10.63
7	A'	1512	1446	3.06
8	A'	1496	1431	1.09
9	A'	1446	1383	17.71
10	A'	1426	1364	6.57
11	A'	1339	1281	13.68
12	A'	1189	1138	10.32
13	A'	1131	1082	54.96
14	A'	1079	1032	4.64
15	A'	951	910	215.05
16	A'	898	859	285.85
17	A'	696	666	19.32
18	A'	409	391	0.04
19	A'	358	343	0.75
20	A'	158	151	0.30
21	A"	3152	3016	61.63
22	A"	3131	2996	5.96
23	A"	3109	2975	14.39
24	A"	1502	1437	6.28
25	A"	1324	1267	0.07
26	A"	1278	1223	0.55
27	A"	1199	1147	1.32
28	A"	901	862	1.27
29	A"	768	735	1.14
30	A"	245	234	0.01
31	A"	202	193	0.80
32	A"	102	98	1.57
33	A"	2	2	0.17

Unscaled Zero Point Vibrational Energy (zpe) 23354.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22343.7 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 CCD/cc-pVDZ

A	B	C
0.71379	0.04547	0.04381

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.949	2.181	0.000
C2	-1.517	0.709	0.000
C3	0.000	0.568	0.000
O4	0.302	-0.833	0.000
N5	1.691	-1.005	0.000
O6	1.962	-2.150	0.000
H7	-3.049	2.269	0.000
H8	-1.568	2.709	0.893
H9	-1.568	2.709	-0.893
H10	-1.921	0.188	-0.888
H11	-1.921	0.188	0.888
H12	0.438	1.047	0.896
H13	0.438	1.047	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5338	2.5292	3.7614	4.8368	5.8351	1.1034	1.1056	1.1056	2.1813	2.1813	2.7905	2.7905
C2	1.5338		1.5237	2.3846	3.6370	4.5030	2.1864	2.1909	2.1909	1.1055	1.1055	2.1777	2.1777
C3	2.5292	1.5237		1.4336	2.3096	3.3525	3.4910	2.7994	2.7994	2.1501	2.1501	1.1068	1.1068
O4	3.7614	2.3846	1.4336		1.3994	2.1190	4.5662	4.1033	4.1033	2.6025	2.6025	2.0874	2.0874
N5	4.8368	3.6370	2.3096	1.3994		1.1766	5.7604	5.0207	5.0207	3.9060	3.9060	2.5658	2.5658
O6	5.8351	4.5030	3.3525	2.1190	1.1766		6.6810	6.0715	6.0715	4.6189	4.6189	3.6533	3.6533
H7	1.1034	2.1864	3.4910	4.5662	5.7604	6.6810		1.7845	1.7845	2.5278	2.5278	3.8021	3.8021
H8	1.1056	2.1909	2.7994	4.1033	5.0207	6.0715	1.7845		1.7869	3.1063	2.5449	2.6048	3.1605
H9	1.1056	2.1909	2.7994	4.1033	5.0207	6.0715	1.7845	1.7869		2.5449	3.1063	3.1605	2.6048
H10	2.1813	1.1055	2.1501	2.6025	3.9060	4.6189	2.5278	3.1063	2.5449		1.7754	3.0802	2.5109
H11	2.1813	1.1055	2.1501	2.6025	3.9060	4.6189	2.5278	2.5449	3.1063	1.7754		2.5109	3.0802
H12	2.7905	2.1777	1.1068	2.0874	2.5658	3.6533	3.8021	2.6048	3.1605	3.0802	2.5109		1.7929
H13	2.7905	2.1777	1.1068	2.0874	2.5658	3.6533	3.8021	3.1605	2.6048	2.5109	3.0802	1.7929

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	111.632	C1	C2	H10	110.425
C1	C2	H11	110.425	C2	C1	H7	110.952
C2	C1	H8	111.179	C2	C1	H9	111.179
C2	C3	O4	107.442	C2	C3	H12	110.764
C2	C3	H13	110.764	C3	C2	H10	108.688
C3	C2	H11	108.688	C3	O4	N5	109.214
O4	C3	H12	109.841	O4	C3	H13	109.841
O4	N5	O6	110.388	H7	C1	H8	107.771
H7	C1	H9	107.771	H8	C1	H9	107.831
H10	C2	H11	106.839	H12	C3	H13	108.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-322.769889
Energy at 298.15K	-322.778975
HF Energy	-321.762909
Nuclear repulsion energy	241.620947

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3028	26.18
2	A	3153	3017	37.90
3	A	3140	3004	22.78
4	A	3119	2984	15.00
5	A	3082	2949	34.46
6	A	3072	2939	11.63
7	A	3068	2935	26.16
8	A	1812	1734	163.38
9	A	1509	1444	6.69
10	A	1505	1440	5.95
11	A	1493	1429	2.54
12	A	1482	1417	1.43
13	A	1433	1371	12.45
14	A	1427	1365	10.26
15	A	1389	1329	2.14
16	A	1315	1258	6.23
17	A	1301	1245	9.57
18	A	1203	1150	11.76
19	A	1148	1098	52.80
20	A	1126	1077	10.66
21	A	1029	985	9.92
22	A	948	907	154.13
23	A	899	860	6.46
24	A	876	838	285.04
25	A	792	758	9.89
26	A	643	615	20.80
27	A	463	443	4.54
28	A	398	381	2.36
29	A	287	274	0.55
30	A	252	241	1.12
31	A	173	165	0.37
32	A	112	107	1.09
33	A	45	43	0.13

Unscaled Zero Point Vibrational Energy (zpe) 23429.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 22414.6 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 CCD/cc-pVDZ

A	B	C
0.25303	0.06866	0.05882

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.185	-0.921	0.184
C2	-1.753	0.465	-0.314
C3	-0.392	0.896	0.222
O4	0.575	-0.038	-0.292
N5	1.787	0.209	0.316
O6	2.557	-0.559	-0.144
H7	-3.178	-1.191	-0.215
H8	-2.245	-0.941	1.289
H9	-1.462	-1.692	-0.133
H10	-1.717	0.480	-1.420
H11	-2.489	1.231	-0.005
H12	-0.128	1.914	-0.117
H13	-0.369	0.869	1.327

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5352	2.5528	2.9360	4.1319	4.7663	1.1044	1.1062	1.1034	2.1807	2.1820	3.5160	2.7940
C2	1.5352		1.5247	2.3810	3.6048	4.4325	2.1880	2.1883	2.1846	1.1060	1.1068	2.1863	2.1843
C3	2.5528	1.5247		1.4383	2.2866	3.3079	3.5090	2.8188	2.8234	2.1501	2.1361	1.1054	1.1061
O4	2.9360	2.3810	1.4383		1.3789	2.0548	3.9270	3.3558	2.6292	2.6063	3.3284	2.0821	2.0819
N5	4.1319	3.6048	2.2866	1.3789		1.1804	5.1868	4.3044	3.7922	3.9202	4.4086	2.6004	2.4718
O6	4.7663	4.4325	3.3079	2.0548	1.1804		5.7701	5.0249	4.1758	4.5797	5.3557	3.6503	3.5727
H7	1.1044	2.1880	3.5090	3.9270	5.1868	5.7701		1.7873	1.7894	2.5263	2.5278	4.3548	3.8098
H8	1.1062	2.1883	2.8188	3.3558	4.3044	5.0249	1.7873		1.7885	3.1038	2.5400	3.8223	2.6067
H9	1.1034	2.1846	2.8234	2.6292	3.7922	4.1758	1.7894	1.7885		2.5379	3.1014	3.8460	3.1448
H10	2.1807	1.1060	2.1501	2.6063	3.9202	4.5797	2.5263	3.1038	2.5379		1.7779	2.5062	3.0843
H11	2.1820	1.1068	2.1361	3.3284	4.4086	5.3557	2.5278	2.5400	3.1014	1.7779		2.4608	2.5296
H12	3.5160	2.1863	1.1054	2.0821	2.6004	3.6503	4.3548	3.8223	3.8460	2.5062	2.4608		1.7988
H13	2.7940	2.1843	1.1061	2.0819	2.4718	3.5727	3.8098	2.6067	3.1448	3.0843	2.5296	1.7988

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	113.083	C1	C2	H10	110.244
C1	C2	H11	110.304	C2	C1	H7	110.919
C2	C1	H8	110.837	C2	C1	H9	110.704
C2	C3	O4	106.913	C2	C3	H12	111.466
C2	C3	H13	111.256	C3	C2	H10	108.590
C3	C2	H11	107.469	C3	O4	N5	108.502
O4	C3	H12	109.177	O4	C3	H13	109.120
O4	N5	O6	106.553	H7	C1	H8	107.907
H7	C1	H9	108.280	H8	C1	H9	108.081
H10	C2	H11	106.923	H12	C3	H13	108.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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