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=FULL/6-31+G**

	hartrees
Energy at 0K	-322.759713
Energy at 298.15K
HF Energy	-321.751465
Nuclear repulsion energy	233.592132

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3028	23.07
2	A'	3141	2950	28.43
3	A'	3126	2936	26.74
4	A'	3121	2931	16.46
5	A'	1612	1514	122.16
6	A'	1565	1470	20.45
7	A'	1553	1459	3.28
8	A'	1542	1448	1.48
9	A'	1462	1373	2.73
10	A'	1449	1361	27.31
11	A'	1359	1277	11.66
12	A'	1186	1114	6.44
13	A'	1098	1031	12.37
14	A'	1065	1000	30.26
15	A'	951	893	67.71
16	A'	837	786	577.26
17	A'	660	620	65.06
18	A'	393	369	0.22
19	A'	355	333	4.08
20	A'	157	148	0.43
21	A"	3219	3024	55.31
22	A"	3203	3008	3.76
23	A"	3186	2993	2.24
24	A"	1548	1454	8.58
25	A"	1346	1264	0.01
26	A"	1293	1215	0.07
27	A"	1211	1138	1.27
28	A"	921	865	1.01
29	A"	781	734	1.05
30	A"	242	227	0.04
31	A"	209	197	1.49
32	A"	100	94	1.58
33	A"	50i	47i	0.18

Unscaled Zero Point Vibrational Energy (zpe) 23533.4 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 22102.5 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 MP2=FULL/6-31+G**

A	B	C
0.71908	0.04513	0.04349

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.912	2.213	0.000
C2	-1.504	0.743	0.000
C3	0.000	0.591	0.000
O4	0.280	-0.834	0.000
N5	1.677	-1.037	0.000
O6	1.937	-2.210	0.000
H7	-2.995	2.312	0.000
H8	-1.529	2.726	0.882
H9	-1.529	2.726	-0.882
H10	-1.908	0.238	-0.878
H11	-1.908	0.238	0.878
H12	0.444	1.040	0.889
H13	0.444	1.040	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5251	2.5065	3.7525	4.8411	5.8628	1.0879	1.0894	1.0894	2.1609	2.1609	2.7776	2.7776
C2	1.5251		1.5119	2.3807	3.6453	4.5347	2.1642	2.1702	2.1702	1.0900	1.0900	2.1622	2.1622
C3	2.5065	1.5119		1.4523	2.3374	3.4059	3.4539	2.7697	2.7697	2.1294	2.1294	1.0903	1.0903
O4	3.7525	2.3807	1.4523		1.4122	2.1546	4.5406	4.0889	4.0889	2.5889	2.5889	2.0804	2.0804
N5	4.8411	3.6453	2.3374	1.4122		1.2015	5.7481	5.0213	5.0213	3.9045	3.9045	2.5735	2.5735
O6	5.8628	4.5347	3.4059	2.1546	1.2015		6.6913	6.0954	6.0954	4.6418	4.6418	3.6852	3.6852
H7	1.0879	2.1642	3.4539	4.5406	5.7481	6.6913		1.7599	1.7599	2.5007	2.5007	3.7730	3.7730
H8	1.0894	2.1702	2.7697	4.0889	5.0213	6.0954	1.7599		1.7631	3.0705	2.5164	2.5954	3.1418
H9	1.0894	2.1702	2.7697	4.0889	5.0213	6.0954	1.7599	1.7631		2.5164	3.0705	3.1418	2.5954
H10	2.1609	1.0900	2.1294	2.5889	3.9045	4.6418	2.5007	3.0705	2.5164		1.7556	3.0489	2.4848
H11	2.1609	1.0900	2.1294	2.5889	3.9045	4.6418	2.5007	2.5164	3.0705	1.7556		2.4848	3.0489
H12	2.7776	2.1622	1.0903	2.0804	2.5735	3.6852	3.7730	2.5954	3.1418	3.0489	2.4848		1.7779
H13	2.7776	2.1622	1.0903	2.0804	2.5735	3.6852	3.7730	3.1418	2.5954	2.4848	3.0489	1.7779

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	111.243	C1	C2	H10	110.337
C1	C2	H11	110.337	C2	C1	H7	110.727
C2	C1	H8	111.114	C2	C1	H9	111.114
C2	C3	O4	106.849	C2	C3	H12	111.353
C2	C3	H13	111.353	C3	C2	H10	108.768
C3	C2	H11	108.768	C3	O4	N5	109.362
O4	C3	H12	108.986	O4	C3	H13	108.986
O4	N5	O6	110.784	H7	C1	H8	107.856
H7	C1	H9	107.856	H8	C1	H9	108.033
H10	C2	H11	107.282	H12	C3	H13	109.236

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-322.761626
Energy at 298.15K	-322.770706
HF Energy	-321.750618
Nuclear repulsion energy	241.285622

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3030	23.49
2	A	3217	3021	31.07
3	A	3208	3013	15.63
4	A	3180	2987	11.81
5	A	3133	2942	31.58
6	A	3123	2933	17.20
7	A	3121	2932	20.38
8	A	1616	1517	148.51
9	A	1555	1460	9.62
10	A	1547	1453	7.59
11	A	1535	1442	2.37
12	A	1523	1430	2.85
13	A	1463	1374	5.94
14	A	1434	1347	13.67
15	A	1414	1328	4.25
16	A	1331	1250	3.14
17	A	1314	1234	11.81
18	A	1213	1139	15.57
19	A	1144	1075	3.70
20	A	1110	1043	28.84
21	A	1017	955	20.05
22	A	951	893	56.99
23	A	904	849	2.00
24	A	830	780	350.45
25	A	792	744	147.58
26	A	610	573	56.42
27	A	458	430	16.98
28	A	388	364	3.38
29	A	289	271	2.03
30	A	255	239	1.01
31	A	186	174	0.33
32	A	114	107	0.98
33	A	58	55	0.10

Unscaled Zero Point Vibrational Energy (zpe) 23628.6 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 22191.9 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/6-31+G**

A	B	C
0.24981	0.06907	0.05894

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.178	-0.926	0.185
C2	-1.763	0.451	-0.317
C3	-0.423	0.900	0.222
O4	0.561	-0.031	-0.290
N5	1.791	0.212	0.317
O6	2.599	-0.550	-0.144
H7	-3.155	-1.201	-0.207
H8	-2.237	-0.939	1.273
H9	-1.462	-1.683	-0.125
H10	-1.724	0.464	-1.407
H11	-2.498	1.201	-0.015
H12	-0.166	1.903	-0.117
H13	-0.400	0.870	1.312

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5234	2.5324	2.9206	4.1309	4.8025	1.0884	1.0899	1.0873	2.1614	2.1597	3.4845	2.7670
C2	1.5234		1.5126	2.3741	3.6185	4.4788	2.1630	2.1647	2.1640	1.0907	1.0918	2.1677	2.1652
C3	2.5324	1.5126		1.4480	2.3207	3.3716	3.4728	2.7885	2.8053	2.1300	2.1098	1.0899	1.0906
O4	2.9206	2.3741	1.4480		1.3928	2.1078	3.8971	3.3318	2.6173	2.5913	3.3089	2.0733	2.0743
N5	4.1309	3.6185	2.3207	1.3928		1.2018	5.1706	4.2973	3.7903	3.9233	4.4141	2.6231	2.4953
O6	4.8025	4.4788	3.3716	2.1078	1.2018		5.7906	5.0542	4.2154	4.6164	5.3903	3.6966	3.6235
H7	1.0884	2.1630	3.4728	3.8971	5.1706	5.7906		1.7616	1.7625	2.5015	2.4972	4.3101	3.7666
H8	1.0899	2.1647	2.7885	3.3318	4.2973	5.0542	1.7616		1.7639	3.0681	2.5108	3.7812	2.5784
H9	1.0873	2.1640	2.8053	2.6173	3.7903	4.2154	1.7625	1.7639		2.5139	3.0660	3.8130	3.1163
H10	2.1614	1.0907	2.1300	2.5913	3.9233	4.6164	2.5015	3.0681	2.5139		1.7545	2.4828	3.0516
H11	2.1597	1.0918	2.1098	3.3089	4.4141	5.3903	2.4972	2.5108	3.0660	1.7545		2.4373	2.5043
H12	3.4845	2.1677	1.0899	2.0733	2.6231	3.6966	4.3101	3.7812	3.8130	2.4828	2.4373		1.7786
H13	2.7670	2.1652	1.0906	2.0743	2.4953	3.6235	3.7666	2.5784	3.1163	3.0516	2.5043	1.7786

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	113.052	C1	C2	H10	110.455
C1	C2	H11	110.256	C2	C1	H7	110.726
C2	C1	H8	110.765	C2	C1	H9	110.864
C2	C3	O4	106.601	C2	C3	H12	111.776
C2	C3	H13	111.528	C3	C2	H10	108.729
C3	C2	H11	107.100	C3	O4	N5	109.541
O4	C3	H12	108.739	O4	C3	H13	108.774
O4	N5	O6	108.432	H7	C1	H8	107.945
H7	C1	H9	108.206	H8	C1	H9	108.227
H10	C2	H11	107.015	H12	C3	H13	109.313

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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