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/3-21G

	hartrees
Energy at 0K	-320.618751
Energy at 298.15K
HF Energy	-319.912559
Nuclear repulsion energy	226.660258

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3001	26.90
2	A'	3053	2959	18.25
3	A'	3036	2943	19.55
4	A'	3024	2931	14.47
5	A'	1593	1544	9.76
6	A'	1580	1531	2.37
7	A'	1571	1523	3.28
8	A'	1480	1434	6.34
9	A'	1431	1387	4.74
10	A'	1377	1334	3.51
11	A'	1328	1287	120.20
12	A'	1159	1123	0.26
13	A'	1022	990	12.77
14	A'	991	960	41.32
15	A'	918	889	49.38
16	A'	815	790	199.87
17	A'	582	564	5.18
18	A'	359	348	1.07
19	A'	341	330	0.36
20	A'	143	139	0.12
21	A"	3107	3011	59.45
22	A"	3080	2985	0.00
23	A"	3071	2977	12.53
24	A"	1580	1531	7.86
25	A"	1364	1322	0.17
26	A"	1299	1259	0.00
27	A"	1195	1158	0.29
28	A"	941	912	1.52
29	A"	789	765	2.48
30	A"	242	234	0.00
31	A"	179	174	1.71
32	A"	99	96	1.42
33	A"	38i	37i	0.37

Unscaled Zero Point Vibrational Energy (zpe) 22903.4 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 22198.0 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 QCISD/3-21G

A	B	C
0.66888	0.04266	0.04104

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

Geometric Data calculated at QCISD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.878	2.331	0.000
C2	-1.526	0.817	0.000
C3	0.000	0.603	0.000
O4	0.199	-0.878	0.000
N5	1.724	-1.109	0.000
O6	1.955	-2.321	0.000
H7	-2.967	2.474	0.000
H8	-1.465	2.824	0.892
H9	-1.465	2.824	-0.892
H10	-1.948	0.325	-0.888
H11	-1.948	0.325	0.888
H12	0.458	1.044	0.896
H13	0.458	1.044	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5547	2.5523	3.8229	4.9809	6.0283	1.0986	1.1001	1.1001	2.1948	2.1948	2.8132	2.8132
C2	1.5547		1.5413	2.4186	3.7780	4.6872	2.1960	2.1976	2.1976	1.0988	1.0988	2.1890	2.1890
C3	2.5523	1.5413		1.4943	2.4294	3.5176	3.5080	2.8064	2.8064	2.1585	2.1585	1.0988	1.0988
O4	3.8229	2.4186	1.4943		1.5424	2.2732	4.6111	4.1559	4.1559	2.6163	2.6163	2.1370	2.1370
N5	4.9809	3.7780	2.4294	1.5424		1.2343	5.9030	5.1413	5.1413	4.0406	4.0406	2.6539	2.6539
O6	6.0283	4.6872	3.5176	2.2732	1.2343		6.8722	6.2424	6.2424	4.7986	4.7986	3.7914	3.7914
H7	1.0986	2.1960	3.5080	4.6111	5.9030	6.8722		1.7824	1.7824	2.5386	2.5386	3.8180	3.8180
H8	1.1001	2.1976	2.8064	4.1559	5.1413	6.2424	1.7824		1.7848	3.1060	2.5452	2.6196	3.1718
H9	1.1001	2.1976	2.8064	4.1559	5.1413	6.2424	1.7824	1.7848		2.5452	3.1060	3.1718	2.6196
H10	2.1948	1.0988	2.1585	2.6163	4.0406	4.7986	2.5386	3.1060	2.5452		1.7756	3.0799	2.5109
H11	2.1948	1.0988	2.1585	2.6163	4.0406	4.7986	2.5386	2.5452	3.1060	1.7756		2.5109	3.0799
H12	2.8132	2.1890	1.0988	2.1370	2.6539	3.7914	3.8180	2.6196	3.1718	3.0799	2.5109		1.7916
H13	2.8132	2.1890	1.0988	2.1370	2.6539	3.7914	3.8180	3.1718	2.6196	2.5109	3.0799	1.7916

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	111.053	C1	C2	H10	110.430
C1	C2	H11	110.430	C2	C1	H7	110.535
C2	C1	H8	110.577	C2	C1	H9	110.577
C2	C3	O4	105.633	C2	C3	H12	110.904
C2	C3	H13	110.904	C3	C2	H10	108.521
C3	C2	H11	108.521	C3	O4	N5	106.252
O4	C3	H12	110.064	O4	C3	H13	110.064
O4	N5	O6	109.404	H7	C1	H8	108.324
H7	C1	H9	108.324	H8	C1	H9	108.425
H10	C2	H11	107.793	H12	C3	H13	109.228

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/3-21G

	hartrees
Energy at 0K	-320.621631
Energy at 298.15K	-320.630539
HF Energy	-319.913086
Nuclear repulsion energy	235.367061

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3023	24.78
2	A	3099	3004	35.52
3	A	3091	2996	20.87
4	A	3075	2981	7.34
5	A	3043	2949	29.63
6	A	3036	2943	8.17
7	A	3031	2938	17.26
8	A	1589	1540	7.72
9	A	1578	1529	6.92
10	A	1561	1512	3.91
11	A	1558	1510	1.37
12	A	1471	1426	6.70
13	A	1428	1384	3.06
14	A	1413	1369	1.78
15	A	1357	1316	100.32
16	A	1340	1298	5.82
17	A	1303	1262	3.07
18	A	1201	1164	2.72
19	A	1132	1097	6.63
20	A	1047	1014	15.95
21	A	964	935	59.65
22	A	951	922	19.11
23	A	853	827	1.96
24	A	811	786	113.82
25	A	793	769	66.28
26	A	556	539	2.95
27	A	441	427	2.69
28	A	353	342	2.71
29	A	276	267	1.71
30	A	261	253	2.62
31	A	161	156	0.29
32	A	110	107	1.47
33	A	59	58	0.22

Unscaled Zero Point Vibrational Energy (zpe) 23030.5 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 22321.1 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 QCISD/3-21G

A	B	C
0.23448	0.06704	0.05712

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

Geometric Data calculated at QCISD/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.188	-0.960	0.190
C2	-1.817	0.454	-0.316
C3	-0.458	0.923	0.225
O4	0.543	-0.028	-0.304
N5	1.839	0.224	0.316
O6	2.678	-0.550	-0.140
H7	-3.163	-1.277	-0.207
H8	-2.243	-0.977	1.289
H9	-1.426	-1.683	-0.129
H10	-1.777	0.463	-1.415
H11	-2.581	1.187	-0.009
H12	-0.221	1.943	-0.110
H13	-0.444	0.900	1.324

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5474	2.5572	2.9272	4.1990	4.8939	1.0993	1.1007	1.0974	2.1843	2.1917	3.5195	2.7903
C2	1.5474		1.5359	2.4088	3.7173	4.6089	2.1957	2.1927	2.1805	1.0997	1.1018	2.1924	2.1850
C3	2.5572	1.5359		1.4790	2.4029	3.4837	3.5132	2.8159	2.8023	2.1538	2.1519	1.0994	1.0996
O4	2.9272	2.4088	1.4790		1.4585	2.2037	3.9115	3.3467	2.5776	2.6182	3.3648	2.1234	2.1183
N5	4.1990	3.7173	2.4029	1.4585		1.2286	5.2480	4.3649	3.8070	4.0153	4.5352	2.7167	2.5858
O6	4.8939	4.6089	3.4837	2.2037	1.2286		5.8859	5.1418	4.2574	4.7425	5.5395	3.8234	3.7404
H7	1.0993	2.1957	3.5132	3.9115	5.2480	5.8859		1.7815	1.7849	2.5319	2.5395	4.3629	3.8045
H8	1.1007	2.1927	2.8159	3.3467	4.3649	5.1418	1.7815		1.7826	3.0992	2.5462	3.8175	2.6000
H9	1.0974	2.1805	2.8023	2.5776	3.8070	4.2574	1.7849	1.7826		2.5259	3.0955	3.8210	3.1220
H10	2.1843	1.0997	2.1538	2.6182	4.0153	4.7425	2.5319	3.0992	2.5259		1.7738	2.5128	3.0772
H11	2.1917	1.1018	2.1519	3.3648	4.5352	5.5395	2.5395	2.5462	3.0955	1.7738		2.4802	2.5352
H12	3.5195	2.1924	1.0994	2.1234	2.7167	3.8234	4.3629	3.8175	3.8210	2.5128	2.4802		1.7873
H13	2.7903	2.1850	1.0996	2.1183	2.5858	3.7404	3.8045	2.6000	3.1220	3.0772	2.5352	1.7873

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	112.069	C1	C2	H10	110.063
C1	C2	H11	110.518	C2	C1	H7	110.986
C2	C1	H8	110.662	C2	C1	H9	109.899
C2	C3	O4	106.046	C2	C3	H12	111.522
C2	C3	H13	110.916	C3	C2	H10	108.477
C3	C2	H11	108.206	C3	O4	N5	109.765
O4	C3	H12	110.006	O4	C3	H13	109.590
O4	N5	O6	109.897	H7	C1	H8	108.151
H7	C1	H9	108.682	H8	C1	H9	108.387
H10	C2	H11	107.362	H12	C3	H13	108.732

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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