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	hartrees
Energy at 0K	-321.644804
Energy at 298.15K	-321.653945
Nuclear repulsion energy	243.535460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3320	2987	79.04
2	A	3310	2979	61.27
3	A	3304	2974	28.30
4	A	3298	2968	21.29
5	A	3276	2949	7.27
6	A	3218	2896	25.61
7	A	3210	2889	29.09
8	A	1828	1645	220.95
9	A	1656	1491	13.48
10	A	1642	1478	6.97
11	A	1638	1474	2.24
12	A	1630	1467	3.23
13	A	1582	1424	20.19
14	A	1566	1409	17.85
15	A	1516	1365	44.29
16	A	1511	1360	9.43
17	A	1333	1199	20.53
18	A	1287	1158	29.10
19	A	1263	1136	33.34
20	A	1078	970	304.96
21	A	1054	949	5.17
22	A	1046	941	2.69
23	A	1028	925	251.89
24	A	940	846	0.75
25	A	656	590	8.89
26	A	509	458	2.82
27	A	467	420	6.21
28	A	353	318	0.70
29	A	280	252	0.62
30	A	225	203	0.38
31	A	214	192	0.10
32	A	154	139	1.34
33	A	86	77	1.59

Atom	x (Å)	y (Å)	z (Å)
H1	0.698	0.010	-1.413
C2	0.847	0.006	-0.342
H3	2.164	1.707	-0.295
H4	1.328	1.410	1.224
H5	0.470	2.130	-0.131
C6	1.222	1.403	0.147
H7	2.814	-0.857	-0.380
H8	1.517	-2.044	-0.291
H9	1.950	-1.113	1.132
C10	1.845	-1.073	0.055
O11	-0.429	-0.402	0.263
O12	-2.544	-0.151	0.167
N13	-1.520	0.167	-0.349

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0814	2.5064	3.0521	2.4884	2.1561	2.5096	2.4800	3.0510	2.1553	2.0614	3.6098	2.4650
C2	1.0814		2.1519	2.1580	2.1679	1.5267	2.1485	2.1575	2.1548	1.5226	1.4696	3.4322	2.3726
H3	2.5064	2.1519		1.7594	1.7544	1.0838	2.6464	3.8062	3.1675	2.8196	3.3881	5.0823	3.9939
H4	3.0521	2.1580	1.7594		1.7587	1.0830	3.1501	3.7765	2.6005	2.7926	2.6998	4.3061	3.4833
H5	2.4884	2.1679	1.7544	1.7587		1.0830	3.8057	4.3068	3.7826	3.4909	2.7153	3.7912	2.8041
C6	2.1561	1.5267	1.0838	1.0830	1.0830		2.8140	3.4870	2.7984	2.5543	2.4483	4.0739	3.0488
H7	2.5096	2.1485	2.6464	3.1501	3.8057	2.8140		1.7600	1.7599	1.0838	3.3370	5.4318	4.4537
H8	2.4800	2.1575	3.8062	3.7765	4.3068	3.4870	1.7600		1.7544	1.0819	2.6061	4.5042	3.7575
H9	3.0510	2.1548	3.1675	2.6005	3.7826	2.7984	1.7599	1.7544		1.0825	2.6305	4.6962	3.9846
C10	2.1553	1.5226	2.8196	2.7926	3.4909	2.5543	1.0838	1.0819	1.0825		2.3798	4.4861	3.6092
O11	2.0614	1.4696	3.3881	2.6998	2.7153	2.4483	3.3370	2.6061	2.6305	2.3798		2.1323	1.3750
O12	3.6098	3.4322	5.0823	4.3061	3.7912	4.0739	5.4318	4.5042	4.6962	4.4861	2.1323		1.1896
N13	2.4650	2.3726	3.9939	3.4833	2.8041	3.0488	4.4537	3.7575	3.9846	3.6092	1.3750	1.1896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.353	H1	C2	C10	110.580
H1	C2	O11	106.833	C2	C6	H3	109.878
C2	C6	H4	110.409	C2	C6	H5	111.202
C2	C10	H7	109.901	C2	C10	H8	110.729
C2	C10	H9	110.476	C2	O11	N13	113.001
H3	C6	H4	108.579	H3	C6	H5	108.124
H4	C6	H5	108.574	C6	C2	C10	113.790
C6	C2	O11	109.577	H7	C10	H8	108.718
H7	C10	H9	108.660	H8	C10	H9	108.300
C10	C2	O11	105.362	O11	N13	O12	112.295

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)

using model chemistry: HF/LANL2DZ

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	H	0.182
2	C	0.157
3	H	0.175
4	H	0.191
5	H	0.195
6	C	-0.541
7	H	0.167
8	H	0.200
9	H	0.191
10	C	-0.546
11	O	-0.431
12	O	-0.246
13	N	0.307

	x	y	z	Total
	3.695	0.826	-1.213	3.976
CHELPG
AIM
ESP

	x	y	z
x	8.906	0.047	-0.304
y	0.047	5.556	-0.159
z	-0.304	-0.159	5.195

<r²>	191.626
(<r²>)^1/2	13.843

All results from a given calculation for CH3CH(CH3)ONO (Isopropyl nitrite)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₃CH(CH₃)ONO (Isopropyl nitrite)