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/SDD

	hartrees
Energy at 0K	-322.277620
Energy at 298.15K
HF Energy	-321.618997
Nuclear repulsion energy	225.507242

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3020	42.49
2	A'	3058	2952	32.52
3	A'	3042	2936	33.43
4	A'	3019	2915	33.54
5	A'	1551	1497	11.32
6	A'	1542	1489	1.05
7	A'	1535	1482	1.78
8	A'	1463	1413	10.39
9	A'	1436	1386	2.61
10	A'	1369	1322	0.22
11	A'	1321	1275	81.85
12	A'	1161	1121	1.35
13	A'	1054	1017	2.25
14	A'	970	936	47.94
15	A'	921	889	28.44
16	A'	719	694	492.43
17	A'	575	555	134.01
18	A'	349	337	1.71
19	A'	328	316	13.11
20	A'	142	137	0.15
21	A"	3135	3026	100.68
22	A"	3113	3005	0.05
23	A"	3103	2995	8.57
24	A"	1544	1490	10.04
25	A"	1333	1287	0.14
26	A"	1282	1238	0.06
27	A"	1190	1149	0.95
28	A"	927	895	1.22
29	A"	796	769	3.04
30	A"	229	221	0.03
31	A"	190	184	1.96
32	A"	94	91	2.55
33	A"	25i	24i	0.95

Unscaled Zero Point Vibrational Energy (zpe) 22797.4 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 22006.4 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 MP2/SDD

A	B	C
0.67156	0.04207	0.04052

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.879	2.354	0.000
C2	-1.530	0.830	0.000
C3	0.000	0.619	0.000
O4	0.224	-0.871	0.000
N5	1.720	-1.131	0.000
O6	1.939	-2.365	0.000
H7	-2.973	2.499	0.000
H8	-1.467	2.854	0.896
H9	-1.467	2.854	-0.896
H10	-1.959	0.341	-0.893
H11	-1.959	0.341	0.893
H12	0.469	1.050	0.903
H13	0.469	1.050	-0.903

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5626	2.5570	3.8493	5.0091	6.0700	1.1039	1.1056	1.1056	2.2031	2.2031	2.8329	2.8329
C2	1.5626		1.5447	2.4434	3.7959	4.7169	2.2062	2.2137	2.2137	1.1048	1.1048	2.2044	2.2044
C3	2.5570	1.5447		1.5065	2.4536	3.5590	3.5178	2.8191	2.8191	2.1711	2.1711	1.1049	1.1049
O4	3.8493	2.4434	1.5065		1.5185	2.2752	4.6451	4.1872	4.1872	2.6517	2.6517	2.1366	2.1366
N5	5.0091	3.7959	2.4536	1.5185		1.2536	5.9331	5.1802	5.1802	4.0620	4.0620	2.6716	2.6716
O6	6.0700	4.7169	3.5590	2.2752	1.2536		6.9134	6.2961	6.2961	4.8292	4.8292	3.8265	3.8265
H7	1.1039	2.2062	3.5178	4.6451	5.9331	6.9134		1.7881	1.7881	2.5461	2.5461	3.8421	3.8421
H8	1.1056	2.2137	2.8191	4.1872	5.1802	6.2961	1.7881		1.7914	3.1233	2.5605	2.6456	3.1992
H9	1.1056	2.2137	2.8191	4.1872	5.1802	6.2961	1.7881	1.7914		2.5605	3.1233	3.1992	2.6456
H10	2.2031	1.1048	2.1711	2.6517	4.0620	4.8292	2.5461	3.1233	2.5605		1.7856	3.1021	2.5294
H11	2.2031	1.1048	2.1711	2.6517	4.0620	4.8292	2.5461	2.5605	3.1233	1.7856		2.5294	3.1021
H12	2.8329	2.2044	1.1049	2.1366	2.6716	3.8265	3.8421	2.6456	3.1992	3.1021	2.5294		1.8061
H13	2.8329	2.2044	1.1049	2.1366	2.6716	3.8265	3.8421	3.1992	2.6456	2.5294	3.1021	1.8061

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	110.753	C1	C2	H10	110.181
C1	C2	H11	110.181	C2	C1	H7	110.477
C2	C1	H8	110.972	C2	C1	H9	110.972
C2	C3	O4	106.402	C2	C3	H12	111.518
C2	C3	H13	111.518	C3	C2	H10	108.918
C3	C2	H11	108.918	C3	O4	N5	108.407
O4	C3	H12	108.828	O4	C3	H13	108.828
O4	N5	O6	109.959	H7	C1	H8	108.046
H7	C1	H9	108.046	H8	C1	H9	108.216
H10	C2	H11	107.822	H12	C3	H13	109.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-322.278506
Energy at 298.15K	-322.287211
HF Energy	-321.617428
Nuclear repulsion energy	233.298424

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3026	45.37
2	A	3133	3025	33.99
3	A	3122	3014	47.21
4	A	3095	2987	14.03
5	A	3045	2940	41.12
6	A	3032	2927	24.46
7	A	3022	2917	32.25
8	A	1551	1497	9.42
9	A	1539	1486	10.08
10	A	1521	1468	2.34
11	A	1514	1462	4.77
12	A	1458	1408	8.12
13	A	1417	1368	1.28
14	A	1411	1362	2.54
15	A	1335	1289	61.60
16	A	1311	1266	0.95
17	A	1282	1238	15.33
18	A	1194	1153	16.37
19	A	1123	1084	4.80
20	A	1082	1044	10.49
21	A	947	914	53.54
22	A	935	903	18.67
23	A	862	832	6.06
24	A	803	775	17.01
25	A	705	681	410.70
26	A	541	522	85.42
27	A	422	408	51.86
28	A	342	330	1.99
29	A	270	260	3.66
30	A	232	224	1.50
31	A	162	157	0.45
32	A	95	92	1.60
33	A	50	49	1.00

Unscaled Zero Point Vibrational Energy (zpe) 22844.4 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 22051.7 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/SDD

A	B	C
0.22945	0.06547	0.05550

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.266	-0.949	0.184
C2	-1.830	0.459	-0.322
C3	-0.459	0.914	0.229
O4	0.572	-0.026	-0.290
N5	1.866	0.215	0.310
O6	2.730	-0.557	-0.140
H7	-3.257	-1.221	-0.219
H8	-2.335	-0.970	1.288
H9	-1.544	-1.720	-0.129
H10	-1.790	0.471	-1.427
H11	-2.575	1.219	-0.017
H12	-0.207	1.935	-0.107
H13	-0.442	0.890	1.334

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5582	2.5962	3.0223	4.2954	5.0225	1.1038	1.1056	1.1022	2.1996	2.1987	3.5559	2.8339
C2	1.5582		1.5466	2.4510	3.7579	4.6756	2.2064	2.2106	2.2058	1.1055	1.1072	2.2049	2.2036
C3	2.5962	1.5466		1.4889	2.4294	3.5315	3.5483	2.8616	2.8717	2.1704	2.1521	1.1041	1.1048
O4	3.0223	2.4510	1.4889		1.4463	2.2273	4.0120	3.4395	2.7158	2.6680	3.3955	2.1180	2.1216
N5	4.2954	3.7579	2.4294	1.4463		1.2430	5.3470	4.4734	3.9459	4.0553	4.5651	2.7257	2.6135
O6	5.0225	4.6756	3.5315	2.2273	1.2430		6.0244	5.2787	4.4299	4.8104	5.5960	3.8520	3.7849
H7	1.1038	2.2064	3.5483	4.0120	5.3470	6.0244		1.7846	1.7861	2.5443	2.5415	4.3908	3.8463
H8	1.1056	2.2106	2.8616	3.4395	4.4734	5.2787	1.7846		1.7877	3.1210	2.5593	3.8618	2.6540
H9	1.1022	2.2058	2.8717	2.7158	3.9459	4.4299	1.7861	1.7877		2.5579	3.1163	3.8923	3.1885
H10	2.1996	1.1055	2.1704	2.6680	4.0553	4.8104	2.5443	3.1210	2.5579		1.7787	2.5281	3.1006
H11	2.1987	1.1072	2.1521	3.3955	4.5651	5.5960	2.5415	2.5593	3.1163	1.7787		2.4760	2.5466
H12	3.5559	2.2049	1.1041	2.1180	2.7257	3.8520	4.3908	3.8618	3.8923	2.5281	2.4760		1.7959
H13	2.8339	2.2036	1.1048	2.1216	2.6135	3.7849	3.8463	2.6540	3.1885	3.1006	2.5466	1.7959

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	113.481	C1	C2	H10	110.175
C1	C2	H11	110.007	C2	C1	H7	110.812
C2	C1	H8	111.033	C2	C1	H9	110.859
C2	C3	O4	107.680	C2	C3	H12	111.478
C2	C3	H13	111.335	C3	C2	H10	108.704
C3	C2	H11	107.223	C3	O4	N5	111.716
O4	C3	H12	108.627	O4	C3	H13	108.869
O4	N5	O6	111.616	H7	C1	H8	107.748
H7	C1	H9	108.125	H8	C1	H9	108.140
H10	C2	H11	107.008	H12	C3	H13	108.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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