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=FULL/cc-pVTZ

	hartrees
Energy at 0K	-323.145443
Energy at 298.15K
HF Energy	-321.859200
Nuclear repulsion energy	235.638878

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=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3016	19.51
2	A'	3113	2956	27.64
3	A'	3095	2939	33.65
4	A'	3094	2937	1.96
5	A'	1650	1567	136.36
6	A'	1545	1466	17.37
7	A'	1532	1455	1.70
8	A'	1518	1441	1.84
9	A'	1433	1360	22.21
10	A'	1428	1356	3.43
11	A'	1345	1277	6.36
12	A'	1181	1121	6.20
13	A'	1109	1053	35.61
14	A'	1076	1021	10.79
15	A'	946	898	74.69
16	A'	843	800	518.93
17	A'	669	635	84.18
18	A'	396	376	0.33
19	A'	355	337	4.11
20	A'	156	148	0.42
21	A"	3169	3009	45.71
22	A"	3150	2991	3.61
23	A"	3131	2973	3.80
24	A"	1530	1453	7.75
25	A"	1342	1274	0.04
26	A"	1289	1224	0.33
27	A"	1202	1141	0.72
28	A"	912	865	0.96
29	A"	777	738	1.95
30	A"	250	237	0.03
31	A"	220	209	0.85
32	A"	109	104	1.29
33	A"	26i	25i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23356.9 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 22175.1 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=FULL/cc-pVTZ

A	B	C
0.72630	0.04595	0.04427

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.854	2.227	0.000
C2	-1.492	0.753	0.000
C3	0.000	0.567	0.000
O4	0.258	-0.844	0.000
N5	1.645	-1.046	0.000
O6	1.908	-2.197	0.000
H7	-2.930	2.363	0.000
H8	-1.455	2.726	0.878
H9	-1.455	2.726	-0.878
H10	-1.908	0.261	-0.874
H11	-1.908	0.261	0.874
H12	0.445	1.016	0.883
H13	0.445	1.016	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5173	2.4891	3.7273	4.7919	5.8076	1.0840	1.0860	1.0860	2.1519	2.1519	2.7446	2.7446
C2	1.5173		1.5041	2.3697	3.6174	4.5022	2.1581	2.1597	2.1597	1.0858	1.0858	2.1455	2.1455
C3	2.4891	1.5041		1.4341	2.3041	3.3583	3.4368	2.7482	2.7482	2.1211	2.1211	1.0865	1.0865
O4	3.7273	2.3697	1.4341		1.4024	2.1341	4.5220	4.0563	4.0563	2.5841	2.5841	2.0680	2.0680
N5	4.7919	3.6174	2.3041	1.4024		1.1802	5.7059	4.9615	4.9615	3.8863	3.8863	2.5447	2.5447
O6	5.8076	4.5022	3.3583	2.1341	1.1802		6.6485	6.0267	6.0267	4.6231	4.6231	3.6395	3.6395
H7	1.0840	2.1581	3.4368	4.5220	5.7059	6.6485		1.7542	1.7542	2.4951	2.4951	3.7395	3.7395
H8	1.0860	2.1597	2.7482	4.0563	4.9615	6.0267	1.7542		1.7556	3.0579	2.5066	2.5564	3.1042
H9	1.0860	2.1597	2.7482	4.0563	4.9615	6.0267	1.7542	1.7556		2.5066	3.0579	3.1042	2.5564
H10	2.1519	1.0858	2.1211	2.5841	3.8863	4.6231	2.4951	3.0579	2.5066		1.7475	3.0326	2.4717
H11	2.1519	1.0858	2.1211	2.5841	3.8863	4.6231	2.4951	2.5066	3.0579	1.7475		2.4717	3.0326
H12	2.7446	2.1455	1.0865	2.0680	2.5447	3.6395	3.7395	2.5564	3.1042	3.0326	2.4717		1.7665
H13	2.7446	2.1455	1.0865	2.0680	2.5447	3.6395	3.7395	3.1042	2.5564	2.4717	3.0326	1.7665

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	110.936	C1	C2	H10	110.424
C1	C2	H11	110.424	C2	C1	H7	111.025
C2	C1	H8	111.036	C2	C1	H9	111.036
C2	C3	O4	107.492	C2	C3	H12	110.796
C2	C3	H13	110.796	C3	C2	H10	108.894
C3	C2	H11	108.894	C3	O4	N5	108.640
O4	C3	H12	109.485	O4	C3	H13	109.485
O4	N5	O6	111.155	H7	C1	H8	107.871
H7	C1	H9	107.871	H8	C1	H9	107.856
H10	C2	H11	107.171	H12	C3	H13	108.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-323.147392
Energy at 298.15K	-323.156511
HF Energy	-321.858054
Nuclear repulsion energy	243.567483

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=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3017	19.07
2	A	3169	3008	25.62
3	A	3156	2997	18.75
4	A	3134	2975	11.99
5	A	3100	2943	35.48
6	A	3098	2941	9.86
7	A	3096	2939	8.53
8	A	1656	1572	154.24
9	A	1535	1457	8.71
10	A	1528	1450	8.19
11	A	1514	1437	2.33
12	A	1502	1426	2.57
13	A	1432	1360	6.43
14	A	1417	1345	10.83
15	A	1395	1325	0.69
16	A	1327	1260	4.76
17	A	1308	1242	9.17
18	A	1201	1140	12.53
19	A	1136	1078	7.69
20	A	1119	1063	34.35
21	A	1024	972	12.89
22	A	944	896	61.75
23	A	903	858	1.68
24	A	833	790	333.41
25	A	787	747	106.40
26	A	614	583	74.89
27	A	456	433	17.17
28	A	393	373	4.81
29	A	293	278	1.61
30	A	256	243	0.88
31	A	190	180	0.36
32	A	111	105	0.75
33	A	60	57	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23430.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 22245.2 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=FULL/cc-pVTZ

A	B	C
0.25104	0.07105	0.06032

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.153	-0.919	0.183
C2	-1.748	0.456	-0.309
C3	-0.410	0.888	0.222
O4	0.556	-0.035	-0.302
N5	1.769	0.211	0.312
O6	2.566	-0.545	-0.135
H7	-3.127	-1.197	-0.207
H8	-2.206	-0.939	1.267
H9	-1.434	-1.666	-0.134
H10	-1.715	0.476	-1.394
H11	-2.477	1.199	0.004
H12	-0.154	1.891	-0.104
H13	-0.385	0.846	1.308

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5156	2.5120	2.8915	4.0842	4.7452	1.0845	1.0862	1.0838	2.1505	2.1505	3.4607	2.7409
C2	1.5156		1.5033	2.3557	3.5794	4.4318	2.1552	2.1539	2.1515	1.0862	1.0871	2.1541	2.1500
C3	2.5120	1.5033		1.4350	2.2830	3.3219	3.4521	2.7675	2.7744	2.1182	2.1020	1.0851	1.0862
O4	2.8915	2.3557	1.4350		1.3812	2.0803	3.8635	3.3036	2.5785	2.5711	3.2887	2.0619	2.0621
N5	4.0842	3.5794	2.2830	1.3812		1.1860	5.1207	4.2474	3.7387	3.8879	4.3701	2.5872	2.4562
O6	4.7452	4.4318	3.3219	2.0803	1.1860		5.7308	4.9902	4.1541	4.5772	5.3378	3.6515	3.5671
H7	1.0845	2.1552	3.4521	3.8635	5.1207	5.7308		1.7567	1.7581	2.4906	2.4918	4.2875	3.7402
H8	1.0862	2.1539	2.7675	3.3036	4.2474	4.9902	1.7567		1.7573	3.0539	2.4981	3.7551	2.5511
H9	1.0838	2.1515	2.7744	2.5785	3.7387	4.1541	1.7581	1.7573		2.5003	3.0517	3.7796	3.0802
H10	2.1505	1.0862	2.1182	2.5711	3.8879	4.5772	2.4906	3.0539	2.5003		1.7489	2.4699	3.0340
H11	2.1505	1.0871	2.1020	3.2887	4.3701	5.3378	2.4918	2.4981	3.0517	1.7489		2.4258	2.4903
H12	3.4607	2.1541	1.0851	2.0619	2.5872	3.6515	4.2875	3.7551	3.7796	2.4699	2.4258		1.7713
H13	2.7409	2.1500	1.0862	2.0621	2.4562	3.5671	3.7402	2.5511	3.0802	3.0340	2.4903	1.7713

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	112.631	C1	C2	H10	110.401
C1	C2	H11	110.351	C2	C1	H7	110.882
C2	C1	H8	110.670	C2	C1	H9	110.628
C2	C3	O4	106.567	C2	C3	H12	111.633
C2	C3	H13	111.236	C3	C2	H10	108.700
C3	C2	H11	107.393	C3	O4	N5	108.307
O4	C3	H12	109.017	O4	C3	H13	108.965
O4	N5	O6	108.017	H7	C1	H8	108.051
H7	C1	H9	108.357	H8	C1	H9	108.154
H10	C2	H11	107.167	H12	C3	H13	109.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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