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	hartrees
Energy at 0K	-321.870593
Energy at 298.15K	-321.879736
HF Energy	-321.870593
Nuclear repulsion energy	238.417266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	2919	45.82
2	A'	3184	2880	54.88
3	A'	3174	2871	7.75
4	A'	3156	2855	25.06
5	A'	1976	1788	265.10
6	A'	1648	1491	11.69
7	A'	1629	1473	2.89
8	A'	1611	1457	1.58
9	A'	1561	1412	20.87
10	A'	1541	1394	4.03
11	A'	1457	1318	12.82
12	A'	1267	1146	15.05
13	A'	1190	1076	125.57
14	A'	1110	1004	87.52
15	A'	1099	995	515.16
16	A'	976	883	6.73
17	A'	777	703	4.10
18	A'	442	400	1.76
19	A'	383	347	0.12
20	A'	173	156	0.79
21	A"	3238	2929	90.21
22	A"	3212	2906	11.84
23	A"	3193	2889	1.79
24	A"	1616	1462	6.21
25	A"	1432	1295	0.26
26	A"	1382	1250	0.97
27	A"	1293	1170	1.68
28	A"	967	875	0.95
29	A"	816	738	1.20
30	A"	250	226	0.02
31	A"	211	191	0.63
32	A"	110	100	2.35
33	A"	50	45	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.994	2.108	0.000
C2	-1.511	0.662	0.000
C3	0.000	0.574	0.000
O4	0.356	-0.802	0.000
N5	1.676	-0.973	0.000
O6	1.970	-2.081	0.000
H7	-3.075	2.150	0.000
H8	-1.643	2.642	0.877
H9	-1.643	2.642	-0.877
H10	-1.892	0.141	-0.871
H11	-1.892	0.141	0.871
H12	0.419	1.048	0.879
H13	0.419	1.048	-0.879

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5250	2.5156	3.7405	4.7919	5.7674	1.0824	1.0845	1.0845	2.1541	2.1541	2.7780	2.7780
C2	1.5250		1.5138	2.3726	3.5821	4.4319	2.1587	2.1697	2.1697	1.0839	1.0839	2.1556	2.1556
C3	2.5156	1.5138		1.4216	2.2812	3.3064	3.4552	2.7827	2.7827	2.1277	2.1277	1.0827	1.0827
O4	3.7405	2.3726	1.4216		1.3311	2.0593	4.5261	4.0775	4.0775	2.5888	2.5888	2.0490	2.0490
N5	4.7919	3.5821	2.2812	1.3311		1.1466	5.6856	4.9853	4.9853	3.8383	3.8383	2.5372	2.5372
O6	5.7674	4.4319	3.3064	2.0593	1.1466		6.5842	6.0109	6.0109	4.5400	4.5400	3.6014	3.6014
H7	1.0824	2.1587	3.4552	4.5261	5.6856	6.5842		1.7499	1.7499	2.4885	2.4885	3.7676	3.7676
H8	1.0845	2.1697	2.7827	4.0775	4.9853	6.0109	1.7499		1.7532	3.0613	2.5137	2.6062	3.1424
H9	1.0845	2.1697	2.7827	4.0775	4.9853	6.0109	1.7499	1.7532		2.5137	3.0613	3.1424	2.6062
H10	2.1541	1.0839	2.1277	2.5888	3.8383	4.5400	2.4885	3.0613	2.5137		1.7414	3.0374	2.4828
H11	2.1541	1.0839	2.1277	2.5888	3.8383	4.5400	2.4885	2.5137	3.0613	1.7414		2.4828	3.0374
H12	2.7780	2.1556	1.0827	2.0490	2.5372	3.6014	3.7676	2.6062	3.1424	3.0374	2.4828		1.7581
H13	2.7780	2.1556	1.0827	2.0490	2.5372	3.6014	3.7676	3.1424	2.6062	2.4828	3.0374	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.748	C1	C2	H10	110.166
C1	C2	H11	110.166	C2	C1	H7	110.616
C2	C1	H8	111.376	C2	C1	H9	111.376
C2	C3	O4	107.811	C2	C3	H12	111.155
C2	C3	H13	111.155	C3	C2	H10	108.863
C3	C2	H11	108.863	C3	O4	N5	111.886
O4	C3	H12	109.059	O4	C3	H13	109.059
O4	N5	O6	112.219	H7	C1	H8	107.721
H7	C1	H9	107.721	H8	C1	H9	107.867
H10	C2	H11	106.898	H12	C3	H13	108.559

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

using model chemistry: HF/daug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-1.146
2	C	-0.148
3	C	-0.161
4	O	-0.954
5	N	0.289
6	O	-0.528
7	H	0.505
8	H	0.354
9	H	0.354
10	H	0.309
11	H	0.309
12	H	0.409
13	H	0.409

	x	y	z	Total
	-1.690	2.760	0.000	3.237
CHELPG
AIM
ESP

	x	y	z
x	8.483	-1.749	0.000
y	-1.749	8.740	0.000
z	0.000	0.000	6.280

<r²>	238.489
(<r²>)^1/2	15.443

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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