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	hartrees
Energy at 0K	-61.357563
Energy at 298.15K	-61.366694
Nuclear repulsion energy	136.201913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	2986	68.96
2	A	3261	2976	55.54
3	A	3255	2970	37.25
4	A	3246	2962	18.61
5	A	3223	2941	6.82
6	A	3164	2887	22.61
7	A	3155	2879	23.66
8	A	1810	1652	225.27
9	A	1644	1500	9.36
10	A	1632	1489	6.23
11	A	1625	1483	1.17
12	A	1619	1477	1.81
13	A	1569	1432	18.54
14	A	1554	1418	16.98
15	A	1504	1373	23.02
16	A	1495	1364	37.85
17	A	1322	1206	20.60
18	A	1277	1166	22.76
19	A	1251	1142	24.76
20	A	1088	993	507.86
21	A	1047	955	27.61
22	A	1038	947	58.68
23	A	1035	945	1.91
24	A	935	853	0.33
25	A	651	594	13.78
26	A	507	462	3.33
27	A	459	419	6.73
28	A	348	318	0.59
29	A	279	254	0.60
30	A	224	204	0.42
31	A	212	194	0.09
32	A	149	136	1.00
33	A	68	62	1.29

Atom	x (Å)	y (Å)	z (Å)
H1	0.659	0.004	-1.419
C2	0.820	0.005	-0.346
H3	2.181	1.680	-0.311
H4	1.340	1.410	1.215
H5	0.493	2.142	-0.146
C6	1.232	1.399	0.135
H7	2.768	-0.917	-0.382
H8	1.435	-2.068	-0.292
H9	1.896	-1.146	1.134
C10	1.791	-1.105	0.055
O11	-0.467	-0.366	0.277
O12	-2.589	-0.141	0.173
N13	-1.561	0.148	-0.375

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0842	2.5200	3.0617	2.4939	2.1651	2.5233	2.4830	3.0604	2.1639	2.0688	3.6207	2.4576
C2	1.0842		2.1586	2.1636	2.1716	1.5313	2.1547	2.1628	2.1616	1.5283	1.4774	3.4521	2.3858
H3	2.5200	2.1586		1.7635	1.7586	1.0863	2.6628	3.8216	3.1868	2.8357	3.3978	5.1296	4.0447
H4	3.0617	2.1636	1.7635		1.7623	1.0850	3.1624	3.7913	2.6170	2.8059	2.7016	4.3511	3.5411
H5	2.4939	2.1716	1.7586	1.7623		1.0852	3.8195	4.3169	3.7973	3.5030	2.7187	3.8494	2.8725
C6	2.1651	1.5313	1.0863	1.0850	1.0852		2.8265	3.4992	2.8135	2.5670	2.4538	4.1202	3.1029
H7	2.5233	2.1547	2.6628	3.1624	3.8195	2.8265		1.7635	1.7633	1.0861	3.3466	5.4412	4.4577
H8	2.4830	2.1628	3.8216	3.7913	4.3169	3.4992	1.7635		1.7590	1.0839	2.6148	4.4857	3.7271
H9	3.0604	2.1616	3.1868	2.6170	3.7973	2.8135	1.7633	1.7590		1.0845	2.6319	4.6958	3.9878
C10	2.1639	1.5283	2.8357	2.8059	3.5030	2.5670	1.0861	1.0839	1.0845		2.3865	4.4869	3.6045
O11	2.0688	1.4774	3.3978	2.7016	2.7187	2.4538	3.3466	2.6148	2.6319	2.3865		2.1367	1.3733
O12	3.6207	3.4521	5.1296	4.3511	3.8494	4.1202	5.4412	4.4857	4.6958	4.4869	2.1367		1.2007
N13	2.4576	2.3858	4.0447	3.5411	2.8725	3.1029	4.4577	3.7271	3.9878	3.6045	1.3733	1.2007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.579	H1	C2	C10	110.695
H1	C2	O11	106.718	C2	C6	H3	109.937
C2	C6	H4	110.414	C2	C6	H5	111.047
C2	C10	H7	109.859	C2	C10	H8	110.634
C2	C10	H9	110.491	C2	O11	N13	113.581
H3	C6	H4	108.618	H3	C6	H5	108.167
H4	C6	H5	108.588	C6	C2	C10	114.067
C6	C2	O11	109.272	H7	C10	H8	108.723
H7	C10	H9	108.656	H8	C10	H9	108.424
C10	C2	O11	105.105	O11	N13	O12	112.044

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

using model chemistry: HF/CEP-121G

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	0.140
2	C	0.186
3	H	0.152
4	H	0.162
5	H	0.169
6	C	-0.484
7	H	0.147
8	H	0.169
9	H	0.164
10	C	-0.454
11	O	-0.386
12	O	-0.193
13	N	0.229

	x	y	z	Total
	3.801	0.726	-1.200	4.051
CHELPG
AIM
ESP

	x	y	z
x	9.427	0.061	-0.330
y	0.061	6.025	-0.117
z	-0.330	-0.117	5.717

<r²>	156.299
(<r²>)^1/2	12.502

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

using model chemistry: HF/CEP-121G

States and conformations

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