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	hartrees
Energy at 0K	-322.733960
Energy at 298.15K
HF Energy	-321.729989
Nuclear repulsion energy	232.566948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3135	3007
2	A'	3063	2939
3	A'	3051	2927
4	A'	3047	2923
5	A'	1690	1622
6	A'	1562	1498
7	A'	1550	1487
8	A'	1538	1475
9	A'	1460	1401
10	A'	1447	1388
11	A'	1354	1299
12	A'	1180	1132
13	A'	1092	1048
14	A'	1064	1021
15	A'	945	906
16	A'	844	810
17	A'	646	620
18	A'	390	374
19	A'	353	338
20	A'	156	150
21	A"	3128	3000
22	A"	3108	2982
23	A"	3092	2966
24	A"	1546	1483
25	A"	1342	1287
26	A"	1290	1237
27	A"	1210	1161
28	A"	915	878
29	A"	775	743
30	A"	242	232
31	A"	206	198
32	A"	102	98
33	A"	49i	47i

Atom	x (Å)	y (Å)	z (Å)
C1	-1.928	2.216	0.000
C2	-1.513	0.741	0.000
C3	0.000	0.586	0.000
O4	0.277	-0.838	0.000
N5	1.697	-1.035	0.000
O6	1.951	-2.205	0.000
H7	-3.021	2.313	0.000
H8	-1.544	2.736	0.889
H9	-1.544	2.736	-0.889
H10	-1.920	0.229	-0.883
H11	-1.920	0.229	0.883
H12	0.448	1.045	0.893
H13	0.448	1.045	-0.893

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5323	2.5248	3.7667	4.8692	5.8808	1.0972	1.0989	1.0989	2.1744	2.1744	2.7957	2.7957
C2	1.5323		1.5207	2.3866	3.6683	4.5465	2.1787	2.1839	2.1839	1.0992	1.0992	2.1763	2.1763
C3	2.5248	1.5207		1.4504	2.3467	3.4045	3.4800	2.7920	2.7920	2.1432	2.1432	1.0998	1.0998
O4	3.7667	2.3866	1.4504		1.4335	2.1608	4.5614	4.1080	4.1080	2.5970	2.5970	2.0911	2.0911
N5	4.8692	3.6683	2.3467	1.4335		1.1964	5.7853	5.0509	5.0509	3.9317	3.9317	2.5853	2.5853
O6	5.8808	4.5465	3.4045	2.1608	1.1964		6.7177	6.1161	6.1161	4.6565	4.6565	3.6897	3.6897
H7	1.0972	2.1787	3.4800	4.5614	5.7853	6.7177		1.7748	1.7748	2.5174	2.5174	3.8003	3.8003
H8	1.0989	2.1839	2.7920	4.1080	5.0509	6.1161	1.7748		1.7774	3.0928	2.5347	2.6129	3.1625
H9	1.0989	2.1839	2.7920	4.1080	5.0509	6.1161	1.7748	1.7774		2.5347	3.0928	3.1625	2.6129
H10	2.1744	1.0992	2.1432	2.5970	3.9317	4.6565	2.5174	3.0928	2.5347		1.7669	3.0709	2.5049
H11	2.1744	1.0992	2.1432	2.5970	3.9317	4.6565	2.5174	2.5347	3.0928	1.7669		2.5049	3.0709
H12	2.7957	2.1763	1.0998	2.0911	2.5853	3.6897	3.8003	2.6129	3.1625	3.0709	2.5049		1.7860
H13	2.7957	2.1763	1.0998	2.0911	2.5853	3.6897	3.8003	3.1625	2.6129	2.5049	3.0709	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.583	C1	C2	H10	110.363
C1	C2	H11	110.363	C2	C1	H7	110.819
C2	C1	H8	111.133	C2	C1	H9	111.133
C2	C3	O4	106.862	C2	C3	H12	111.284
C2	C3	H13	111.284	C3	C2	H10	108.714
C3	C2	H11	108.714	C3	O4	N5	108.918
O4	C3	H12	109.398	O4	C3	H13	109.398
O4	N5	O6	110.169	H7	C1	H8	107.835
H7	C1	H9	107.835	H8	C1	H9	107.939
H10	C2	H11	106.969	H12	C3	H13	108.581

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

using model chemistry: QCISD(T)/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: QCISD(T)/6-31G*

States and conformations

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