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/cc-pVDZ

	hartrees
Energy at 0K	-322.782758
Energy at 298.15K
HF Energy	-321.760592
Nuclear repulsion energy	233.378513

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3020	28.14
2	A'	3074	2949	20.56
3	A'	3057	2933	47.13
4	A'	3051	2928	12.21
5	A'	1771	1699	182.52
6	A'	1522	1461	11.63
7	A'	1509	1447	2.39
8	A'	1493	1433	1.18
9	A'	1436	1378	19.79
10	A'	1422	1364	9.70
11	A'	1333	1279	17.78
12	A'	1176	1128	5.52
13	A'	1114	1069	46.64
14	A'	1073	1029	8.70
15	A'	939	901	80.00
16	A'	856	821	353.38
17	A'	664	637	37.69
18	A'	396	380	0.08
19	A'	353	339	1.47
20	A'	155	149	0.30
21	A"	3140	3013	67.33
22	A"	3120	2993	5.45
23	A"	3100	2974	12.13
24	A"	1499	1438	6.13
25	A"	1320	1267	0.05
26	A"	1272	1220	0.39
27	A"	1193	1144	1.25
28	A"	897	861	1.21
29	A"	766	735	1.12
30	A"	245	235	0.01
31	A"	204	195	0.78
32	A"	102	98	1.52
33	A"	34i	33i	0.18

Unscaled Zero Point Vibrational Energy (zpe) 23182.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 22241.5 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/cc-pVDZ

A	B	C
0.70884	0.04510	0.04346

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.923	2.212	0.000
C2	-1.515	0.733	0.000
C3	0.000	0.569	0.000
O4	0.280	-0.841	0.000
N5	1.690	-1.030	0.000
O6	1.950	-2.181	0.000
H7	-3.022	2.318	0.000
H8	-1.534	2.734	0.894
H9	-1.534	2.734	-0.894
H10	-1.927	0.219	-0.888
H11	-1.927	0.219	0.888
H12	0.447	1.039	0.897
H13	0.447	1.039	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5341	2.5293	3.7656	4.8551	5.8570	1.1039	1.1061	1.1061	2.1819	2.1819	2.7930	2.7930
C2	1.5341		1.5238	2.3881	3.6585	4.5279	2.1871	2.1914	2.1914	1.1059	1.1059	2.1792	2.1792
C3	2.5293	1.5238		1.4383	2.3274	3.3717	3.4916	2.7994	2.7994	2.1506	2.1506	1.1070	1.1070
O4	3.7656	2.3881	1.4383		1.4225	2.1409	4.5705	4.1077	4.1077	2.6051	2.6051	2.0901	2.0901
N5	4.8551	3.6585	2.3274	1.4225		1.1796	5.7811	5.0362	5.0362	3.9288	3.9288	2.5754	2.5754
O6	5.8570	4.5279	3.3717	2.1409	1.1796		6.7059	6.0905	6.0905	4.6458	4.6458	3.6651	3.6651
H7	1.1039	2.1871	3.4916	4.5705	5.7811	6.7059		1.7854	1.7854	2.5287	2.5287	3.8050	3.8050
H8	1.1061	2.1914	2.7994	4.1077	5.0362	6.0905	1.7854		1.7877	3.1074	2.5456	2.6070	3.1629
H9	1.1061	2.1914	2.7994	4.1077	5.0362	6.0905	1.7854	1.7877		2.5456	3.1074	3.1629	2.6070
H10	2.1819	1.1059	2.1506	2.6051	3.9288	4.6458	2.5287	3.1074	2.5456		1.7764	3.0818	2.5120
H11	2.1819	1.1059	2.1506	2.6051	3.9288	4.6458	2.5287	2.5456	3.1074	1.7764		2.5120	3.0818
H12	2.7930	2.1792	1.1070	2.0901	2.5754	3.6651	3.8050	2.6070	3.1629	3.0818	2.5120		1.7943
H13	2.7930	2.1792	1.1070	2.0901	2.5754	3.6651	3.8050	3.1629	2.6070	2.5120	3.0818	1.7943

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	111.611	C1	C2	H10	110.425
C1	C2	H11	110.425	C2	C1	H7	110.959
C2	C1	H8	111.167	C2	C1	H9	111.167
C2	C3	O4	107.417	C2	C3	H12	110.858
C2	C3	H13	110.858	C3	C2	H10	108.691
C3	C2	H11	108.691	C3	O4	N5	108.884
O4	C3	H12	109.716	O4	C3	H13	109.716
O4	N5	O6	110.373	H7	C1	H8	107.781
H7	C1	H9	107.781	H8	C1	H9	107.828
H10	C2	H11	106.854	H12	C3	H13	108.270

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-322.784603
Energy at 298.15K	-322.793642
HF Energy	-321.760131
Nuclear repulsion energy	240.746068

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3025	28.01
2	A	3141	3014	40.60
3	A	3129	3002	23.59
4	A	3107	2981	16.20
5	A	3072	2947	35.70
6	A	3061	2937	12.81
7	A	3058	2934	27.48
8	A	1780	1708	194.54
9	A	1507	1446	6.14
10	A	1501	1440	6.36
11	A	1489	1429	1.90
12	A	1479	1419	1.83
13	A	1427	1369	5.81
14	A	1419	1361	19.68
15	A	1383	1327	4.85
16	A	1309	1256	2.77
17	A	1294	1241	7.25
18	A	1195	1147	7.02
19	A	1131	1085	24.79
20	A	1120	1074	27.10
21	A	1018	977	12.59
22	A	936	898	60.64
23	A	895	859	1.51
24	A	838	804	282.89
25	A	782	750	39.30
26	A	608	584	36.77
27	A	454	435	8.10
28	A	390	374	2.22
29	A	286	274	0.80
30	A	253	242	1.16
31	A	174	167	0.39
32	A	111	107	1.05
33	A	52	50	0.11

Unscaled Zero Point Vibrational Energy (zpe) 23275.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 22330.6 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/cc-pVDZ

A	B	C
0.25028	0.06841	0.05855

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.207	-0.937	0.170
C2	-1.798	0.467	-0.293
C3	-0.430	0.888	0.234
O4	0.547	-0.026	-0.313
N5	1.805	0.177	0.287
O6	2.679	-0.517	-0.118
H7	-3.201	-1.208	-0.226
H8	-2.254	-0.989	1.274
H9	-1.478	-1.689	-0.177
H10	-1.778	0.515	-1.398
H11	-2.539	1.216	0.047
H12	-0.182	1.919	-0.078
H13	-0.398	0.836	1.338

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5339	2.5475	2.9403	4.1651	4.9122	1.1043	1.1064	1.1036	2.1790	2.1816	3.5095	2.7889
C2	1.5339		1.5248	2.3964	3.6608	4.5873	2.1869	2.1871	2.1831	1.1063	1.1072	2.1827	2.1809
C3	2.5475	1.5248		1.4459	2.3465	3.4304	3.5050	2.8158	2.8120	2.1493	2.1421	1.1058	1.1062
O4	2.9403	2.3964	1.4459		1.4084	2.1965	3.9313	3.3599	2.6235	2.6220	3.3462	2.0912	2.0892
N5	4.1651	3.6608	2.3465	1.4084		1.1871	5.2196	4.3366	3.8042	3.9736	4.4731	2.6685	2.5290
O6	4.9122	4.5873	3.4304	2.1965	1.1871		5.9218	5.1469	4.3191	4.7505	5.5009	3.7587	3.6637
H7	1.1043	2.1869	3.5050	3.9313	5.2196	5.9218		1.7877	1.7900	2.5236	2.5282	4.3496	3.8056
H8	1.1064	2.1871	2.8158	3.3599	4.3366	5.1469	1.7877		1.7884	3.1026	2.5390	3.8179	2.6029
H9	1.1036	2.1831	2.8120	2.6235	3.8042	4.3191	1.7900	1.7884		2.5369	3.1010	3.8351	3.1363
H10	2.1790	1.1063	2.1493	2.6220	3.9736	4.7505	2.5236	3.1026	2.5369		1.7781	2.5022	3.0815
H11	2.1816	1.1072	2.1421	3.3462	4.4731	5.5009	2.5282	2.5390	3.1010	1.7781		2.4625	2.5285
H12	3.5095	2.1827	1.1058	2.0912	2.6685	3.7587	4.3496	3.8179	3.8351	2.5022	2.4625		1.7968
H13	2.7889	2.1809	1.1062	2.0892	2.5290	3.6637	3.8056	2.6029	3.1363	3.0815	2.5285	1.7968

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	112.793	C1	C2	H10	110.190
C1	C2	H11	110.347	C2	C1	H7	110.931
C2	C1	H8	110.822	C2	C1	H9	110.672
C2	C3	O4	107.515	C2	C3	H12	111.146
C2	C3	H13	110.977	C3	C2	H10	108.500
C3	C2	H11	107.906	C3	O4	N5	110.581
O4	C3	H12	109.353	O4	C3	H13	109.167
O4	N5	O6	115.357	H7	C1	H8	107.930
H7	C1	H9	108.337	H8	C1	H9	108.039
H10	C2	H11	106.899	H12	C3	H13	108.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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