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	hartrees
Energy at 0K	-322.737342
Energy at 298.15K
HF Energy	-321.728074
Nuclear repulsion energy	232.200563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3147	3005
2	A'	3071	2932
3	A'	3059	2920
4	A'	3051	2913
5	A'	1602	1530
6	A'	1561	1491
7	A'	1551	1481
8	A'	1540	1471
9	A'	1460	1394
10	A'	1444	1379
11	A'	1352	1291
12	A'	1179	1125
13	A'	1090	1040
14	A'	1059	1011
15	A'	944	901
16	A'	828	790
17	A'	633	605
18	A'	383	366
19	A'	350	334
20	A'	155	148
21	A"	3140	2998
22	A"	3119	2978
23	A"	3100	2960
24	A"	1548	1478
25	A"	1344	1283
26	A"	1290	1232
27	A"	1210	1155
28	A"	915	874
29	A"	776	741
30	A"	241	230
31	A"	211	201
32	A"	102	97
33	A"	61i	58i

Atom	x (Å)	y (Å)	z (Å)
C1	-1.922	2.223	0.000
C2	-1.511	0.748	0.000
C3	0.000	0.589	0.000
O4	0.272	-0.837	0.000
N5	1.694	-1.041	0.000
O6	1.949	-2.218	0.000
H7	-3.014	2.323	0.000
H8	-1.537	2.742	0.888
H9	-1.537	2.742	-0.888
H10	-1.919	0.236	-0.883
H11	-1.919	0.236	0.883
H12	0.449	1.048	0.893
H13	0.449	1.048	-0.893

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5317	2.5231	3.7660	4.8718	5.8919	1.0967	1.0984	1.0984	2.1743	2.1743	2.7931	2.7931
C2	1.5317		1.5197	2.3861	3.6708	4.5577	2.1776	2.1832	2.1832	1.0988	1.0988	2.1749	2.1749
C3	2.5231	1.5197		1.4521	2.3510	3.4175	3.4778	2.7903	2.7903	2.1418	2.1418	1.0997	1.0997
O4	3.7660	2.3861	1.4521		1.4364	2.1724	4.5598	4.1076	4.1076	2.5951	2.5951	2.0934	2.0934
N5	4.8718	3.6708	2.3510	1.4364		1.2042	5.7870	5.0536	5.0536	3.9328	3.9328	2.5906	2.5906
O6	5.8919	4.5577	3.4175	2.1724	1.2042		6.7278	6.1273	6.1273	4.6658	4.6658	3.7033	3.7033
H7	1.0967	2.1776	3.4778	4.5598	5.7870	6.7278		1.7740	1.7740	2.5170	2.5170	3.7972	3.7972
H8	1.0984	2.1832	2.7903	4.1076	5.0536	6.1273	1.7740		1.7764	3.0921	2.5346	2.6102	3.1600
H9	1.0984	2.1832	2.7903	4.1076	5.0536	6.1273	1.7740	1.7764		2.5346	3.0921	3.1600	2.6102
H10	2.1743	1.0988	2.1418	2.5951	3.9328	4.6658	2.5170	3.0921	2.5346		1.7658	3.0692	2.5033
H11	2.1743	1.0988	2.1418	2.5951	3.9328	4.6658	2.5170	2.5346	3.0921	1.7658		2.5033	3.0692
H12	2.7931	2.1749	1.0997	2.0934	2.5906	3.7033	3.7972	2.6102	3.1600	3.0692	2.5033		1.7860
H13	2.7931	2.1749	1.0997	2.0934	2.5906	3.7033	3.7972	3.1600	2.6102	2.5033	3.0692	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.551	C1	C2	H10	110.415
C1	C2	H11	110.415	C2	C1	H7	110.800
C2	C1	H8	111.145	C2	C1	H9	111.145
C2	C3	O4	106.796	C2	C3	H12	111.247
C2	C3	H13	111.247	C3	C2	H10	108.694
C3	C2	H11	108.694	C3	O4	N5	108.962
O4	C3	H12	109.465	O4	C3	H13	109.465
O4	N5	O6	110.401	H7	C1	H8	107.838
H7	C1	H9	107.838	H8	C1	H9	107.929
H10	C2	H11	106.936	H12	C3	H13	108.589

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

using model chemistry: MP4/6-31G*

States and conformations

	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: MP4/6-31G*

States and conformations

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