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	-322.759740
Energy at 298.15K
HF Energy	-321.744472
Nuclear repulsion energy	233.691974

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'	3195	3008	29.90
2	A'	3122	2939	26.50
3	A'	3107	2925	43.59
4	A'	3103	2922	2.72
5	A'	1744	1642	163.93
6	A'	1579	1487	11.72
7	A'	1566	1474	1.82
8	A'	1552	1461	1.27
9	A'	1475	1389	1.53
10	A'	1467	1381	29.84
11	A'	1371	1291	19.56
12	A'	1193	1123	3.79
13	A'	1109	1044	35.89
14	A'	1078	1015	14.61
15	A'	956	900	102.59
16	A'	882	830	343.96
17	A'	672	633	17.89
18	A'	399	376	0.04
19	A'	357	336	0.85
20	A'	158	148	0.39
21	A"	3189	3002	72.05
22	A"	3169	2984	5.46
23	A"	3153	2968	6.63
24	A"	1559	1468	5.65
25	A"	1356	1277	0.00
26	A"	1304	1227	0.09
27	A"	1222	1151	1.35
28	A"	923	869	1.18
29	A"	779	733	0.82
30	A"	244	230	0.02
31	A"	206	194	0.92
32	A"	102	96	1.65
33	A"	37i	35i	0.16

Unscaled Zero Point Vibrational Energy (zpe) 23625.9 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 22241.4 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
0.71728	0.04514	0.04350

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	-1.937	2.197	0.000
C2	-1.511	0.729	0.000
C3	0.000	0.584	0.000
O4	0.288	-0.833	0.000
N5	1.693	-1.023	0.000
O6	1.951	-2.185	0.000
H7	-3.023	2.284	0.000
H8	-1.559	2.716	0.883
H9	-1.559	2.716	-0.883
H10	-1.911	0.217	-0.878
H11	-1.911	0.217	0.878
H12	0.441	1.044	0.887
H13	0.441	1.044	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5286	2.5211	3.7592	4.8523	5.8586	1.0898	1.0916	1.0916	2.1657	2.1657	2.7879	2.7879
C2	1.5286		1.5178	2.3824	3.6516	4.5255	2.1694	2.1751	2.1751	1.0919	1.0919	2.1674	2.1674
C3	2.5211	1.5178		1.4453	2.3338	3.3872	3.4689	2.7857	2.7857	2.1347	2.1347	1.0926	1.0926
O4	3.7592	2.3824	1.4453		1.4178	2.1437	4.5478	4.0974	4.0974	2.5904	2.5904	2.0817	2.0817
N5	4.8523	3.6516	2.3338	1.4178		1.1907	5.7603	5.0337	5.0337	3.9115	3.9115	2.5740	2.5740
O6	5.8586	4.5255	3.3872	2.1437	1.1907		6.6876	6.0933	6.0933	4.6328	4.6328	3.6736	3.6736
H7	1.0898	2.1694	3.4689	4.5478	5.7603	6.6876		1.7633	1.7633	2.5059	2.5059	3.7853	3.7853
H8	1.0916	2.1751	2.7857	4.0974	5.0337	6.0933	1.7633		1.7655	3.0770	2.5237	2.6075	3.1513
H9	1.0916	2.1751	2.7857	4.0974	5.0337	6.0933	1.7633	1.7655		2.5237	3.0770	3.1513	2.6075
H10	2.1657	1.0919	2.1347	2.5904	3.9115	4.6328	2.5059	3.0770	2.5237		1.7552	3.0549	2.4938
H11	2.1657	1.0919	2.1347	2.5904	3.9115	4.6328	2.5059	2.5237	3.0770	1.7552		2.4938	3.0549
H12	2.7879	2.1674	1.0926	2.0817	2.5740	3.6736	3.7853	2.6075	3.1513	3.0549	2.4938		1.7738
H13	2.7879	2.1674	1.0926	2.0817	2.5740	3.6736	3.7853	3.1513	2.6075	2.4938	3.0549	1.7738

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	111.692	C1	C2	H10	110.353
C1	C2	H11	110.353	C2	C1	H7	110.781
C2	C1	H8	111.123	C2	C1	H9	111.123
C2	C3	O4	107.004	C2	C3	H12	111.205
C2	C3	H13	111.205	C3	C2	H10	108.666
C3	C2	H11	108.666	C3	O4	N5	109.196
O4	C3	H12	109.435	O4	C3	H13	109.435
O4	N5	O6	110.230	H7	C1	H8	107.867
H7	C1	H9	107.867	H8	C1	H9	107.936
H10	C2	H11	106.972	H12	C3	H13	108.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-322.761525
Energy at 298.15K	-322.770621
HF Energy	-321.744033
Nuclear repulsion energy	241.364830

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	3201	3014	30.64
2	A	3189	3002	42.92
3	A	3180	2994	20.83
4	A	3154	2969	15.46
5	A	3120	2937	31.17
6	A	3108	2926	16.83
7	A	3105	2923	22.24
8	A	1751	1649	177.02
9	A	1567	1475	5.88
10	A	1560	1469	5.13
11	A	1548	1458	1.66
12	A	1540	1449	1.31
13	A	1476	1389	4.25
14	A	1451	1366	19.33
15	A	1426	1342	7.61
16	A	1341	1263	1.39
17	A	1324	1247	7.99
18	A	1226	1154	8.25
19	A	1150	1083	8.51
20	A	1122	1056	36.64
21	A	1028	968	16.93
22	A	958	902	65.26
23	A	902	849	1.56
24	A	863	812	300.25
25	A	802	755	24.25
26	A	621	585	18.22
27	A	464	437	5.60
28	A	390	368	2.34
29	A	289	272	0.82
30	A	254	239	1.09
31	A	178	167	0.35
32	A	113	106	1.06
33	A	57	54	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23729.3 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 22338.8 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
0.24904	0.06923	0.05902

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	1.735	1.183	0.058
C2	1.781	-0.322	-0.194
C3	0.532	-1.042	0.291
O4	-0.625	-0.578	-0.439
N5	-1.495	0.135	0.432
O6	-2.438	0.542	-0.166
H7	2.654	1.662	-0.280
H8	1.614	1.398	1.121
H9	0.901	1.639	-0.476
H10	1.908	-0.522	-1.261
H11	2.641	-0.766	0.317
H12	0.597	-2.117	0.119
H13	0.359	-0.864	1.355

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5273	2.5402	2.9862	3.4159	4.2276	1.0901	1.0919	1.0898	2.1625	2.1650	3.4913	2.7871
C2	1.5273		1.5211	2.4317	3.3665	4.3068	2.1698	2.1719	2.1683	1.0925	1.0940	2.1727	2.1716
C3	2.5402	1.5211		1.4443	2.3481	3.3968	3.4845	2.7948	2.8129	2.1385	2.1268	1.0907	1.0922
O4	2.9862	2.4317	1.4443		1.4234	2.1490	3.9742	3.3692	2.6919	2.6634	3.3569	2.0423	2.0661
N5	3.4159	3.3665	2.3481	1.4234		1.1887	4.4777	3.4251	2.9707	3.8573	4.2340	3.0897	2.2995
O6	4.2276	4.3068	3.3968	2.1490	1.1887		5.2147	4.3367	3.5281	4.6065	5.2665	4.0450	3.4807
H7	1.0901	2.1698	3.4845	3.9742	4.4777	5.2147		1.7654	1.7638	2.5078	2.5008	4.3212	3.7847
H8	1.0919	2.1719	2.7948	3.3692	3.4251	4.3367	1.7654		1.7658	3.0736	2.5263	3.7935	2.5971
H9	1.0898	2.1683	2.8129	2.6919	2.9707	3.5281	1.7638	1.7658		2.5103	3.0724	3.8150	3.1484
H10	2.1625	1.0925	2.1385	2.6634	3.8573	4.6065	2.5078	3.0736	2.5103		1.7565	2.4834	3.0593
H11	2.1650	1.0940	2.1268	3.3569	4.2340	5.2665	2.5008	2.5263	3.0724	1.7565		2.4578	2.5085
H12	3.4913	2.1727	1.0907	2.0423	3.0897	4.0450	4.3212	3.7935	3.8150	2.4834	2.4578		1.7757
H13	2.7871	2.1716	1.0922	2.0661	2.2995	3.4807	3.7847	2.5971	3.1484	3.0593	2.5085	1.7757

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	112.879	C1	C2	H10	110.166
C1	C2	H11	110.272	C2	C1	H7	110.892
C2	C1	H8	110.948	C2	C1	H9	110.783
C2	C3	O4	110.148	C2	C3	H12	111.528
C2	C3	H13	111.340	C3	C2	H10	108.705
C3	C2	H11	107.714	C3	O4	N5	109.928
O4	C3	H12	106.509	O4	C3	H13	108.279
O4	N5	O6	110.394	H7	C1	H8	108.011
H7	C1	H9	108.022	H8	C1	H9	108.064
H10	C2	H11	106.895	H12	C3	H13	108.868

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)