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/6-31G*

	hartrees
Energy at 0K	-322.680344
Energy at 298.15K
HF Energy	-321.731761
Nuclear repulsion energy	233.641208

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3020	20.51
2	A'	3125	2944	23.39
3	A'	3109	2929	22.23
4	A'	3104	2925	13.66
5	A'	1626	1532	94.34
6	A'	1580	1489	20.78
7	A'	1570	1479	2.45
8	A'	1559	1469	2.43
9	A'	1476	1391	2.63
10	A'	1460	1376	27.21
11	A'	1368	1289	10.17
12	A'	1194	1125	4.55
13	A'	1106	1043	17.67
14	A'	1079	1016	22.95
15	A'	958	903	91.84
16	A'	867	817	501.11
17	A'	667	628	45.49
18	A'	397	374	0.00
19	A'	358	337	2.42
20	A'	158	149	0.32
21	A"	3199	3014	47.06
22	A"	3180	2996	8.55
23	A"	3161	2978	7.01
24	A"	1567	1476	8.35
25	A"	1360	1281	0.01
26	A"	1307	1231	0.07
27	A"	1225	1154	0.77
28	A"	929	875	1.42
29	A"	787	741	2.06
30	A"	248	234	0.02
31	A"	215	202	1.12
32	A"	105	99	1.38
33	A"	56i	52i	0.13

Unscaled Zero Point Vibrational Energy (zpe) 23595.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 22232.0 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/6-31G*

A	B	C
0.71587	0.04524	0.04360

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.929	2.195	0.000
C2	-1.507	0.730	0.000
C3	0.000	0.588	0.000
O4	0.285	-0.831	0.000
N5	1.685	-1.020	0.000
O6	1.949	-2.192	0.000
H7	-3.018	2.285	0.000
H8	-1.551	2.715	0.885
H9	-1.551	2.715	-0.885
H10	-1.907	0.217	-0.880
H11	-1.907	0.217	0.880
H12	0.442	1.048	0.890
H13	0.442	1.048	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5255	2.5111	3.7497	4.8371	5.8561	1.0924	1.0937	1.0937	2.1655	2.1655	2.7806	2.7806
C2	1.5255		1.5132	2.3758	3.6392	4.5254	2.1689	2.1744	2.1744	1.0942	1.0942	2.1661	2.1661
C3	2.5111	1.5132		1.4472	2.3288	3.3956	3.4624	2.7773	2.7773	2.1329	2.1329	1.0951	1.0951
O4	3.7497	2.3758	1.4472		1.4122	2.1501	4.5408	4.0900	4.0900	2.5840	2.5840	2.0851	2.0851
N5	4.8371	3.6392	2.3288	1.4122		1.2020	5.7477	5.0202	5.0202	3.8992	3.8992	2.5715	2.5715
O6	5.8561	4.5254	3.3956	2.1501	1.2020		6.6873	6.0925	6.0925	4.6313	4.6313	3.6830	3.6830
H7	1.0924	2.1689	3.4624	4.5408	5.7477	6.6873		1.7664	1.7664	2.5072	2.5072	3.7809	3.7809
H8	1.0937	2.1744	2.7773	4.0900	5.0202	6.0925	1.7664		1.7692	3.0795	2.5241	2.5984	3.1464
H9	1.0937	2.1744	2.7773	4.0900	5.0202	6.0925	1.7664	1.7692		2.5241	3.0795	3.1464	2.5984
H10	2.1655	1.0942	2.1329	2.5840	3.8992	4.6313	2.5072	3.0795	2.5241		1.7592	3.0567	2.4926
H11	2.1655	1.0942	2.1329	2.5840	3.8992	4.6313	2.5072	2.5241	3.0795	1.7592		2.4926	3.0567
H12	2.7806	2.1661	1.0951	2.0851	2.5715	3.6830	3.7809	2.5984	3.1464	3.0567	2.4926		1.7795
H13	2.7806	2.1661	1.0951	2.0851	2.5715	3.6830	3.7809	3.1464	2.5984	2.4926	3.0567	1.7795

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	111.451	C1	C2	H10	110.423
C1	C2	H11	110.423	C2	C1	H7	110.804
C2	C1	H8	111.162	C2	C1	H9	111.162
C2	C3	O4	106.727	C2	C3	H12	111.278
C2	C3	H13	111.278	C3	C2	H10	108.709
C3	C2	H11	108.709	C3	O4	N5	109.060
O4	C3	H12	109.424	O4	C3	H13	109.424
O4	N5	O6	110.410	H7	C1	H8	107.802
H7	C1	H9	107.802	H8	C1	H9	107.961
H10	C2	H11	106.997	H12	C3	H13	108.675

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-322.682942
Energy at 298.15K	-322.692059
HF Energy	-321.731256
Nuclear repulsion energy	241.461815

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3027	19.77
2	A	3198	3013	26.73
3	A	3180	2996	19.45
4	A	3160	2977	11.19
5	A	3112	2932	25.15
6	A	3112	2932	21.46
7	A	3106	2926	10.41
8	A	1633	1539	123.95
9	A	1573	1483	9.65
10	A	1565	1475	7.56
11	A	1550	1461	1.29
12	A	1545	1456	2.67
13	A	1477	1392	5.80
14	A	1443	1360	12.55
15	A	1425	1343	4.54
16	A	1343	1266	1.77
17	A	1324	1247	10.99
18	A	1226	1155	13.11
19	A	1154	1087	5.77
20	A	1121	1056	29.43
21	A	1028	968	17.89
22	A	961	906	65.80
23	A	911	858	1.57
24	A	851	802	379.44
25	A	804	758	69.69
26	A	618	582	43.23
27	A	466	439	12.65
28	A	391	368	3.77
29	A	291	275	1.54
30	A	261	246	1.19
31	A	189	178	0.31
32	A	114	107	0.94
33	A	63	59	0.05

Unscaled Zero Point Vibrational Energy (zpe) 23703.6 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 22333.6 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 MP2=FULL/6-31G*

A	B	C
0.24898	0.06958	0.05928

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.161	-0.931	0.186
C2	-1.761	0.452	-0.312
C3	-0.418	0.903	0.219
O4	0.559	-0.027	-0.297
N5	1.785	0.217	0.319
O6	2.582	-0.556	-0.142
H7	-3.141	-1.217	-0.206
H8	-2.217	-0.950	1.279
H9	-1.434	-1.681	-0.131
H10	-1.728	0.467	-1.407
H11	-2.504	1.198	-0.005
H12	-0.165	1.913	-0.120
H13	-0.392	0.879	1.314

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5242	2.5311	2.9073	4.1123	4.7693	1.0929	1.0941	1.0915	2.1636	2.1652	3.4884	2.7710
C2	1.5242		1.5133	2.3696	3.6098	4.4618	2.1683	2.1689	2.1658	1.0947	1.0962	2.1721	2.1681
C3	2.5311	1.5133		1.4451	2.3100	3.3558	3.4771	2.7911	2.7989	2.1326	2.1180	1.0946	1.0950
O4	2.9073	2.3696	1.4451		1.3931	2.0961	3.8879	3.3223	2.5952	2.5898	3.3118	2.0783	2.0782
N5	4.1123	3.6098	2.3100	1.3931		1.2019	5.1573	4.2775	3.7639	3.9215	4.4114	2.6213	2.4837
O6	4.7693	4.4618	3.3558	2.0961	1.2019		5.7611	5.0198	4.1703	4.6062	5.3811	3.6933	3.6087
H7	1.0929	2.1683	3.4771	3.8879	5.1573	5.7611		1.7688	1.7704	2.5055	2.5058	4.3197	3.7758
H8	1.0941	2.1689	2.7911	3.3223	4.2775	5.0198	1.7688		1.7703	3.0753	2.5185	3.7895	2.5833
H9	1.0915	2.1658	2.7989	2.5952	3.7639	4.1703	1.7704	1.7703		2.5158	3.0738	3.8112	3.1183
H10	2.1636	1.0947	2.1326	2.5898	3.9215	4.6062	2.5055	3.0753	2.5158		1.7606	2.4870	3.0582
H11	2.1652	1.0962	2.1180	3.3118	4.4114	5.3811	2.5058	2.5185	3.0738	1.7606		2.4482	2.5099
H12	3.4884	2.1721	1.0946	2.0783	2.6213	3.6933	4.3197	3.7895	3.8112	2.4870	2.4482		1.7825
H13	2.7710	2.1681	1.0950	2.0782	2.4837	3.6087	3.7758	2.5833	3.1183	3.0582	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	112.875	C1	C2	H10	110.338
C1	C2	H11	110.370	C2	C1	H7	110.817
C2	C1	H8	110.797	C2	C1	H9	110.702
C2	C3	O4	106.429	C2	C3	H12	111.794
C2	C3	H13	111.450	C3	C2	H10	108.654
C3	C2	H11	107.434	C3	O4	N5	108.946
O4	C3	H12	109.061	O4	C3	H13	109.033
O4	N5	O6	107.522	H7	C1	H8	107.947
H7	C1	H9	108.285	H8	C1	H9	108.187
H10	C2	H11	106.949	H12	C3	H13	108.993

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G*

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/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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