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	hartrees
Energy at 0K	-321.711424
Energy at 298.15K	-321.720125
Nuclear repulsion energy	238.975848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3028	21.84
2	A	3161	3024	11.57
3	A	3160	3023	27.37
4	A	3155	3018	1.28
5	A	3086	2953	5.39
6	A	3079	2946	8.71
7	A	3077	2943	11.21
8	A	1567	1499	16.78
9	A	1552	1485	11.71
10	A	1544	1477	1.29
11	A	1537	1471	1.55
12	A	1488	1423	128.60
13	A	1461	1398	7.92
14	A	1444	1381	19.10
15	A	1396	1336	10.03
16	A	1354	1295	46.96
17	A	1230	1176	23.62
18	A	1172	1122	34.16
19	A	1170	1119	13.32
20	A	980	937	1.41
21	A	964	922	0.68
22	A	951	910	23.14
23	A	888	849	168.31
24	A	848	811	245.01
25	A	562	538	3.81
26	A	471	451	0.40
27	A	398	381	5.53
28	A	313	300	0.11
29	A	273	261	1.07
30	A	206	197	0.04
31	A	205	196	0.75
32	A	170	163	0.55
33	A	38	37	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	-0.522	0.000	-1.361
C2	-0.827	-0.000	-0.309
H3	-2.530	-1.312	-0.515
H4	-1.810	-1.279	1.113
H5	-0.992	-2.151	-0.200
C6	-1.590	-1.270	0.042
H7	-2.529	1.314	-0.514
H8	-0.990	2.151	-0.200
H9	-1.808	1.280	1.113
C10	-1.589	1.271	0.043
O11	0.414	-0.001	0.499
O12	2.616	-0.000	0.145
N13	1.569	0.000	-0.463

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0950	2.5434	3.0683	2.4894	2.1731	2.5436	2.4890	3.0682	2.1730	2.0817	3.4805	2.2755
C2	1.0950		2.1599	2.1506	2.1603	1.5228	2.1599	2.1604	2.1506	1.5228	1.4806	3.4726	2.4005
H3	2.5434	2.1599		1.7802	1.7800	1.0934	2.6262	3.8037	3.1455	2.8051	3.3786	5.3514	4.3039
H4	3.0683	2.1506	1.7802		1.7755	1.0929	3.1445	3.7637	2.5596	2.7743	2.6380	4.7079	3.9415
H5	2.4894	2.1603	1.7800	1.7755		1.0923	3.8036	4.3027	3.7637	3.4820	2.6625	4.2145	3.3546
C6	2.1731	1.5228	1.0934	1.0929	1.0923		2.8047	3.4820	2.7745	2.5406	2.4158	4.3948	3.4418
H7	2.5436	2.1599	2.6262	3.1445	3.8036	2.8047		1.7800	1.7802	1.0934	3.3786	5.3508	4.3034
H8	2.4890	2.1604	3.8037	3.7637	4.3027	3.4820	1.7800		1.7755	1.0923	2.6630	4.2134	3.3534
H9	3.0682	2.1506	3.1455	2.5596	3.7637	2.7745	1.7802	1.7755		1.0929	2.6378	4.7066	3.9404
C10	2.1730	1.5228	2.8051	2.7743	3.4820	2.5406	1.0934	1.0923	1.0929		2.4159	4.3940	3.4410
O11	2.0817	1.4806	3.3786	2.6380	2.6625	2.4158	3.3786	2.6630	2.6378	2.4159		2.2302	1.5024
O12	3.4805	3.4726	5.3514	4.7079	4.2145	4.3948	5.3508	4.2134	4.7066	4.3940	2.2302		1.2106
N13	2.2755	2.4005	4.3039	3.9415	3.3546	3.4418	4.3034	3.3534	3.9404	3.4410	1.5024	1.2106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	111.174	H1	C2	C10	111.164
H1	C2	O11	106.895	C2	C6	H3	110.217
C2	C6	H4	109.516	C2	C6	H5	110.315
C2	C10	H7	110.214	C2	C10	H8	110.317
C2	C10	H9	109.514	C2	O11	N13	107.168
H3	C6	H4	109.025	H3	C6	H5	109.054
H4	C6	H5	108.682	C6	C2	C10	113.061
C6	C2	O11	107.089	H7	C10	H8	109.053
H7	C10	H9	109.027	H8	C10	H9	108.684
C10	C2	O11	107.091	O11	N13	O12	110.112

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

using model chemistry: B1B95/3-21G

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	0.231
2	C	-0.060
3	H	0.209
4	H	0.225
5	H	0.223
6	C	-0.589
7	H	0.209
8	H	0.223
9	H	0.225
10	C	-0.589
11	O	-0.349
12	O	-0.259
13	N	0.302

	x	y	z	Total
	-2.382	0.001	-0.995	2.581
CHELPG
AIM
ESP

	x	y	z
x	9.692	0.000	0.018
y	0.000	5.394	-0.000
z	0.018	-0.000	5.164

<r²>	196.570
(<r²>)^1/2	14.020

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

using model chemistry: B1B95/3-21G

States and conformations

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