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 QCISD/6-31G*

	hartrees
Energy at 0K	-322.702434
Energy at 298.15K
HF Energy	-321.733014
Nuclear repulsion energy	233.439620

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	2999	28.04
2	A'	3081	2934	29.25
3	A'	3070	2924	27.52
4	A'	3064	2918	10.39
5	A'	1742	1659	164.90
6	A'	1571	1496	11.96
7	A'	1558	1484	2.48
8	A'	1546	1472	2.10
9	A'	1471	1400	0.61
10	A'	1461	1391	30.45
11	A'	1366	1301	13.95
12	A'	1191	1134	3.26
13	A'	1107	1054	33.00
14	A'	1077	1026	15.25
15	A'	955	910	115.04
16	A'	885	843	335.88
17	A'	674	641	16.31
18	A'	400	381	0.16
19	A'	358	341	0.72
20	A'	158	151	0.37
21	A"	3143	2993	71.50
22	A"	3126	2977	3.71
23	A"	3110	2962	3.00
24	A"	1551	1477	7.50
25	A"	1350	1286	0.00
26	A"	1299	1237	0.12
27	A"	1219	1161	1.02
28	A"	922	878	1.34
29	A"	779	742	1.49
30	A"	242	231	0.02
31	A"	207	197	0.97
32	A"	103	98	1.70
33	A"	35i	33i	0.15

Unscaled Zero Point Vibrational Energy (zpe) 23449.4 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 22330.8 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 QCISD/6-31G*

A	B	C
0.71394	0.04510	0.04346

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.943	2.194	0.000
C2	-1.512	0.725	0.000
C3	0.000	0.585	0.000
O4	0.292	-0.832	0.000
N5	1.695	-1.020	0.000
O6	1.956	-2.182	0.000
H7	-3.036	2.279	0.000
H8	-1.566	2.718	0.887
H9	-1.566	2.718	-0.887
H10	-1.914	0.209	-0.882
H11	-1.914	0.209	0.882
H12	0.444	1.048	0.892
H13	0.444	1.048	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5303	2.5226	3.7618	4.8543	5.8612	1.0960	1.0977	1.0977	2.1721	2.1721	2.7939	2.7939
C2	1.5303		1.5189	2.3834	3.6514	4.5259	2.1759	2.1823	2.1823	1.0978	1.0978	2.1738	2.1738
C3	2.5226	1.5189		1.4472	2.3344	3.3891	3.4763	2.7911	2.7911	2.1404	2.1404	1.0980	1.0980
O4	3.7618	2.3834	1.4472		1.4157	2.1431	4.5553	4.1043	4.1043	2.5932	2.5932	2.0863	2.0863
N5	4.8543	3.6514	2.3344	1.4157		1.1913	5.7674	5.0395	5.0395	3.9127	3.9127	2.5761	2.5761
O6	5.8612	4.5259	3.3891	2.1431	1.1913		6.6948	6.0999	6.0999	4.6335	4.6335	3.6764	3.6764
H7	1.0960	2.1759	3.4763	4.5553	5.7674	6.6948		1.7723	1.7723	2.5142	2.5142	3.7971	3.7971
H8	1.0977	2.1823	2.7911	4.1043	5.0395	6.0999	1.7723		1.7750	3.0900	2.5334	2.6134	3.1615
H9	1.0977	2.1823	2.7911	4.1043	5.0395	6.0999	1.7723	1.7750		2.5334	3.0900	3.1615	2.6134
H10	2.1721	1.0978	2.1404	2.5932	3.9127	4.6335	2.5142	3.0900	2.5334		1.7634	3.0669	2.5023
H11	2.1721	1.0978	2.1404	2.5932	3.9127	4.6335	2.5142	2.5334	3.0900	1.7634		2.5023	3.0669
H12	2.7939	2.1738	1.0980	2.0863	2.5761	3.6764	3.7971	2.6134	3.1615	3.0669	2.5023		1.7830
H13	2.7939	2.1738	1.0980	2.0863	2.5761	3.6764	3.7971	3.1615	2.6134	2.5023	3.0669	1.7830

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	111.643	C1	C2	H10	110.396
C1	C2	H11	110.396	C2	C1	H7	110.803
C2	C1	H8	111.210	C2	C1	H9	111.210
C2	C3	O4	106.914	C2	C3	H12	111.320
C2	C3	H13	111.320	C3	C2	H10	108.700
C3	C2	H11	108.700	C3	O4	N5	109.247
O4	C3	H12	109.341	O4	C3	H13	109.341
O4	N5	O6	110.282	H7	C1	H8	107.783
H7	C1	H9	107.783	H8	C1	H9	107.899
H10	C2	H11	106.863	H12	C3	H13	108.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-322.704230
Energy at 298.15K	-322.713309
HF Energy	-321.732571
Nuclear repulsion energy	241.080610

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3005	28.78
2	A	3143	2993	40.30
3	A	3137	2988	18.72
4	A	3108	2960	15.84
5	A	3082	2935	25.68
6	A	3069	2922	16.72
7	A	3064	2918	20.85
8	A	1749	1666	177.17
9	A	1558	1484	8.51
10	A	1552	1478	6.79
11	A	1541	1467	2.29
12	A	1535	1462	1.75
13	A	1471	1401	5.12
14	A	1442	1374	15.47
15	A	1420	1353	6.85
16	A	1336	1272	2.16
17	A	1319	1256	8.47
18	A	1223	1165	7.79
19	A	1148	1093	8.39
20	A	1121	1067	35.45
21	A	1028	979	17.70
22	A	957	912	71.67
23	A	901	858	1.67
24	A	865	824	299.84
25	A	803	765	21.79
26	A	623	593	16.37
27	A	465	443	5.44
28	A	390	372	2.49
29	A	290	276	0.80
30	A	254	242	1.06
31	A	179	170	0.34
32	A	112	107	1.05
33	A	58	55	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23549.5 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 22426.2 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 QCISD/6-31G*

A	B	C
0.24806	0.06917	0.05894

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.184	-0.926	0.186
C2	-1.762	0.458	-0.315
C3	-0.410	0.901	0.221
O4	0.569	-0.032	-0.293
N5	1.796	0.215	0.316
O6	2.580	-0.560	-0.143
H7	-3.169	-1.200	-0.210
H8	-2.243	-0.944	1.282
H9	-1.465	-1.690	-0.129
H10	-1.727	0.471	-1.412
H11	-2.500	1.214	-0.010
H12	-0.150	1.911	-0.119
H13	-0.384	0.877	1.318

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5305	2.5462	2.9338	4.1425	4.7896	1.0967	1.0981	1.0952	2.1710	2.1717	3.5041	2.7876
C2	1.5305		1.5200	2.3824	3.6222	4.4635	2.1766	2.1784	2.1759	1.0982	1.0996	2.1795	2.1771
C3	2.5462	1.5200		1.4466	2.3127	3.3480	3.4941	2.8089	2.8186	2.1412	2.1261	1.0974	1.0978
O4	2.9338	2.3824	1.4466		1.3920	2.0846	3.9176	3.3500	2.6292	2.6039	3.3249	2.0793	2.0804
N5	4.1425	3.6222	2.3127	1.3920		1.1941	5.1901	4.3123	3.8028	3.9330	4.4235	2.6182	2.4890
O6	4.7896	4.4635	3.3480	2.0846	1.1941		5.7857	5.0446	4.2001	4.6074	5.3831	3.6825	3.6036
H7	1.0967	2.1766	3.4941	3.9176	5.1901	5.7857		1.7743	1.7756	2.5134	2.5121	4.3361	3.7951
H8	1.0981	2.1784	2.8089	3.3500	4.3123	5.0446	1.7743		1.7757	3.0867	2.5282	3.8075	2.6027
H9	1.0952	2.1759	2.8186	2.6292	3.8028	4.2001	1.7756	1.7757		2.5268	3.0849	3.8336	3.1382
H10	2.1710	1.0982	2.1412	2.6039	3.9330	4.6074	2.5134	3.0867	2.5268		1.7647	2.4968	3.0694
H11	2.1717	1.0996	2.1261	3.3249	4.4235	5.3831	2.5121	2.5282	3.0849	1.7647		2.4542	2.5213
H12	3.5041	2.1795	1.0974	2.0793	2.6182	3.6825	4.3361	3.8075	3.8336	2.4968	2.4542		1.7857
H13	2.7876	2.1771	1.0978	2.0804	2.4890	3.6036	3.7951	2.6027	3.1382	3.0694	2.5213	1.7857

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	113.166	C1	C2	H10	110.276
C1	C2	H11	110.251	C2	C1	H7	110.811
C2	C1	H8	110.869	C2	C1	H9	110.840
C2	C3	O4	106.825	C2	C3	H12	111.744
C2	C3	H13	111.522	C3	C2	H10	108.661
C3	C2	H11	107.423	C3	O4	N5	109.110
O4	C3	H12	108.867	O4	C3	H13	108.928
O4	N5	O6	107.179	H7	C1	H8	107.883
H7	C1	H9	108.205	H8	C1	H9	108.117
H10	C2	H11	106.825	H12	C3	H13	108.873

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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