CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-318.005682
Energy at 298.15K	-318.014197
HF Energy	-317.647379
Nuclear repulsion energy	226.661821

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3162	2.22
2	A'	3413	3034	2.85
3	A'	3376	3001	2.69
4	A'	3351	2979	7.36
5	A'	1742	1548	0.79
6	A'	1722	1530	1.01
7	A'	1707	1517	2.27
8	A'	1624	1443	1.30
9	A'	1578	1402	5.76
10	A'	1464	1302	29.59
11	A'	1368	1216	26.59
12	A'	1269	1128	0.89
13	A'	1198	1065	33.37
14	A'	1166	1036	5.04
15	A'	1089	968	181.42
16	A'	1010	898	3.01
17	A'	637	566	0.74
18	A'	415	369	0.76
19	A'	362	322	0.40
20	A'	158	141	0.13
21	A"	3556	3161	3.82
22	A"	3526	3134	2.16
23	A"	3463	3078	7.45
24	A"	1734	1542	1.94
25	A"	1451	1289	0.01
26	A"	1390	1236	0.54
27	A"	1268	1127	2.17
28	A"	989	879	1.60
29	A"	822	731	1.46
30	A"	236	210	0.00
31	A"	177	158	1.20
32	A"	91	81	0.20
33	A"	54	48	0.01

Unscaled Zero Point Vibrational Energy (zpe) 25480.9 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 22650.0 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/STO-3G

A	B	C
0.65874	0.04309	0.04141

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.945	2.273	0.000
C2	-1.552	0.765	0.000
C3	0.000	0.575	0.000
O4	0.265	-0.880	0.000
N5	1.732	-1.001	0.000
O6	1.990	-2.278	0.000
H7	-3.042	2.384	0.000
H8	-1.545	2.781	0.894
H9	-1.545	2.781	-0.894
H10	-1.975	0.266	-0.892
H11	-1.975	0.266	0.892
H12	0.447	1.057	0.900
H13	0.447	1.057	-0.900

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5584	2.5814	3.8502	4.9228	6.0163	1.1031	1.1034	1.1034	2.1966	2.1966	2.8293	2.8293
C2	1.5584		1.5636	2.4512	3.7285	4.6699	2.2007	2.2056	2.2056	1.1063	1.1063	2.2113	2.2113
C3	2.5814	1.5636		1.4790	2.3416	3.4790	3.5394	2.8376	2.8376	2.1889	2.1889	1.1142	1.1142
O4	3.8502	2.4512	1.4790		1.4715	2.2204	4.6470	4.1808	4.1808	2.6698	2.6698	2.1437	2.1437
N5	4.9228	3.7285	2.3416	1.4715		1.3035	5.8523	5.0832	5.0832	4.0175	4.0175	2.5879	2.5879
O6	6.0163	4.6699	3.4790	2.2204	1.3035		6.8603	6.2365	6.2365	4.7948	4.7948	3.7841	3.7841
H7	1.1031	2.2007	3.5394	4.6470	5.8523	6.8603		1.7884	1.7884	2.5344	2.5344	3.8394	3.8394
H8	1.1034	2.2056	2.8376	4.1808	5.0832	6.2365	1.7884		1.7886	3.1148	2.5515	2.6339	3.1867
H9	1.1034	2.2056	2.8376	4.1808	5.0832	6.2365	1.7884	1.7886		2.5515	3.1148	3.1867	2.6339
H10	2.1966	1.1063	2.1889	2.6698	4.0175	4.7948	2.5344	3.1148	2.5515		1.7847	3.1146	2.5476
H11	2.1966	1.1063	2.1889	2.6698	4.0175	4.7948	2.5344	2.5515	3.1148	1.7847		2.5476	3.1146
H12	2.8293	2.2113	1.1142	2.1437	2.5879	3.7841	3.8394	2.6339	3.1867	3.1146	2.5476		1.7990
H13	2.8293	2.2113	1.1142	2.1437	2.5879	3.7841	3.8394	3.1867	2.6339	2.5476	3.1146	1.7990

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	111.556	C1	C2	H10	109.886
C1	C2	H11	109.886	C2	C1	H7	110.390
C2	C1	H8	110.754	C2	C1	H9	110.754
C2	C3	O4	107.306	C2	C3	H12	110.212
C2	C3	H13	110.212	C3	C2	H10	108.940
C3	C2	H11	108.940	C3	O4	N5	105.051
O4	C3	H12	110.727	O4	C3	H13	110.727
O4	N5	O6	106.133	H7	C1	H8	108.287
H7	C1	H9	108.287	H8	C1	H9	108.282
H10	C2	H11	107.539	H12	C3	H13	107.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-318.005607
Energy at 298.15K	-318.014196
HF Energy	-317.647287
Nuclear repulsion energy	230.859403

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3561	3165	2.29
2	A	3557	3162	3.18
3	A	3523	3131	1.95
4	A	3464	3079	8.20
5	A	3410	3031	2.67
6	A	3378	3002	2.68
7	A	3351	2979	7.29
8	A	1740	1547	0.72
9	A	1731	1539	1.64
10	A	1712	1522	4.14
11	A	1702	1513	0.87
12	A	1622	1442	0.28
13	A	1560	1386	4.48
14	A	1528	1358	36.09
15	A	1438	1278	0.62
16	A	1371	1219	10.13
17	A	1366	1214	12.58
18	A	1280	1138	4.86
19	A	1249	1110	2.26
20	A	1207	1073	23.60
21	A	1117	993	94.82
22	A	1084	963	97.55
23	A	1017	904	1.49
24	A	976	868	0.33
25	A	851	757	3.51
26	A	599	532	1.28
27	A	497	442	0.08
28	A	332	295	0.71
29	A	260	231	0.39
30	A	181	161	0.40
31	A	170	152	0.64
32	A	99	88	0.11
33	A	50	45	0.03

Unscaled Zero Point Vibrational Energy (zpe) 25491.1 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 22659.1 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/STO-3G

A	B	C
0.33284	0.05351	0.04898

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.264	-0.930	0.199
C2	-1.816	0.469	-0.324
C3	-0.411	0.899	0.215
O4	0.576	-0.062	-0.311
N5	1.838	0.250	0.335
O6	2.689	-0.571	-0.143
H7	-3.262	-1.191	-0.194
H8	-2.316	-0.940	1.301
H9	-1.552	-1.712	-0.120
H10	-1.791	0.470	-1.430
H11	-2.551	1.238	-0.016
H12	-0.161	1.931	-0.128
H13	-0.397	0.893	1.331

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5586	2.6034	3.0122	4.2701	4.9771	1.1038	1.1040	1.1036	2.1990	2.1978	3.5656	2.8441
C2	1.5586		1.5654	2.4504	3.7198	4.6271	2.2047	2.2076	2.2057	1.1069	1.1075	2.2175	2.2205
C3	2.6034	1.5654		1.4746	2.3440	3.4494	3.5584	2.8617	2.8688	2.1897	2.1791	1.1160	1.1155
O4	3.0122	2.4504	1.4746		1.4521	2.1798	4.0018	3.4250	2.6991	2.6712	3.3993	2.1328	2.1339
N5	4.2701	3.7198	2.3440	1.4521		1.2753	5.3258	4.4277	3.9432	4.0414	4.5128	2.6526	2.5299
O6	4.9771	4.6271	3.4494	2.1798	1.2753		5.9830	5.2222	4.3918	4.7753	5.5449	3.7920	3.7201
H7	1.1038	2.2047	3.5584	4.0018	5.3258	5.9830		1.7866	1.7886	2.5400	2.5373	4.4008	3.8565
H8	1.1040	2.2076	2.8617	3.4250	4.4277	5.2222	1.7866		1.7884	3.1182	2.5563	3.8638	2.6537
H9	1.1036	2.2057	2.8688	2.6991	3.9432	4.3918	1.7886	1.7884		2.5558	3.1161	3.8993	3.1972
H10	2.1990	1.1069	2.1897	2.6712	4.0414	4.7753	2.5400	3.1182	2.5558		1.7800	2.5470	3.1214
H11	2.1978	1.1075	2.1791	3.3993	4.5128	5.5449	2.5373	2.5563	3.1161	1.7800		2.4912	2.5637
H12	3.5656	2.2175	1.1160	2.1328	2.6526	3.7920	4.4008	3.8638	3.8993	2.5470	2.4912		1.8058
H13	2.8441	2.2205	1.1155	2.1339	2.5299	3.7201	3.8565	2.6537	3.1972	3.1214	2.5637	1.8058

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	112.888	C1	C2	H10	110.019
C1	C2	H11	109.896	C2	C1	H7	110.647
C2	C1	H8	110.861	C2	C1	H9	110.738
C2	C3	O4	107.382	C2	C3	H12	110.463
C2	C3	H13	110.726	C3	C2	H10	108.844
C3	C2	H11	108.001	C3	O4	N5	106.432
O4	C3	H12	110.062	O4	C3	H13	110.174
O4	N5	O6	105.934	H7	C1	H8	108.042
H7	C1	H9	108.245	H8	C1	H9	108.206
H10	C2	H11	107.000	H12	C3	H13	108.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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