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	hartrees
Energy at 0K	-323.622203
Energy at 298.15K	-323.631073
Nuclear repulsion energy	245.037098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3015	23.15
2	A	3148	3013	14.69
3	A	3146	3011	39.69
4	A	3140	3005	0.02
5	A	3075	2943	7.34
6	A	3066	2934	10.87
7	A	3063	2932	14.54
8	A	1790	1713	265.88
9	A	1507	1443	6.78
10	A	1494	1430	7.16
11	A	1485	1421	0.31
12	A	1480	1416	0.50
13	A	1417	1356	14.81
14	A	1406	1346	20.85
15	A	1376	1317	26.46
16	A	1368	1309	2.51
17	A	1210	1158	18.62
18	A	1176	1126	25.53
19	A	1170	1120	9.24
20	A	996	953	7.25
21	A	948	907	0.06
22	A	932	892	0.90
23	A	912	873	188.95
24	A	857	820	413.70
25	A	629	602	11.55
26	A	485	464	2.01
27	A	427	409	4.11
28	A	320	306	1.15
29	A	288	275	1.17
30	A	221	211	0.78
31	A	207	198	0.04
32	A	186	178	0.38
33	A	36	34	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.537	-0.000	-1.355
C2	0.800	-0.000	-0.297
H3	2.499	1.295	-0.485
H4	1.766	1.295	1.120
H5	0.976	2.144	-0.210
C6	1.554	1.262	0.053
H7	2.499	-1.296	-0.485
H8	0.976	-2.144	-0.210
H9	1.767	-1.295	1.120
C10	1.554	-1.262	0.053
O11	-0.439	0.000	0.433
O12	-2.535	-0.000	0.151
N13	-1.526	-0.000	-0.432

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0903	2.5064	3.0516	2.4695	2.1468	2.5062	2.4695	3.0516	2.1468	2.0367	3.4213	2.2599
C2	1.0903		2.1444	2.1488	2.1528	1.5109	2.1443	2.1528	2.1488	1.5109	1.4381	3.3649	2.3299
H3	2.5064	2.1444		1.7643	1.7649	1.0880	2.5910	3.7716	3.1338	2.7790	3.3394	5.2362	4.2281
H4	3.0516	2.1488	1.7643		1.7652	1.0882	3.1343	3.7708	2.5896	2.7785	2.6483	4.5949	3.8631
H5	2.4695	2.1528	1.7649	1.7652		1.0870	3.7715	4.2877	3.7709	3.4646	2.6479	4.1291	3.3019
C6	2.1468	1.5109	1.0880	1.0882	1.0870		2.7791	3.4645	2.7784	2.5238	2.3892	4.2799	3.3633
H7	2.5062	2.1443	2.5910	3.1343	3.7715	2.7791		1.7649	1.7643	1.0880	3.3394	5.2361	4.2280
H8	2.4695	2.1528	3.7716	3.7708	4.2877	3.4645	1.7649		1.7652	1.0870	2.6478	4.1290	3.3018
H9	3.0516	2.1488	3.1338	2.5896	3.7709	2.7784	1.7643	1.7652		1.0882	2.6486	4.5952	3.8634
C10	2.1468	1.5109	2.7790	2.7785	3.4646	2.5238	1.0880	1.0870	1.0882		2.3893	4.2799	3.3633
O11	2.0367	1.4381	3.3394	2.6483	2.6479	2.3892	3.3394	2.6478	2.6486	2.3893		2.1142	1.3887
O12	3.4213	3.3649	5.2362	4.5949	4.1291	4.2799	5.2361	4.1290	4.5952	4.2799	2.1142		1.1656
N13	2.2599	2.3299	4.2281	3.8631	3.3019	3.3633	4.2280	3.3018	3.8634	3.3633	1.3887	1.1656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.195	H1	C2	C10	110.190
H1	C2	O11	106.513	C2	C6	H3	110.135
C2	C6	H4	110.475	C2	C6	H5	110.865
C2	C10	H7	110.130	C2	C10	H8	110.865
C2	C10	H9	110.478	C2	O11	N13	111.009
H3	C6	H4	108.335	H3	C6	H5	108.474
H4	C6	H5	108.486	C6	C2	C10	113.274
C6	C2	O11	108.200	H7	C10	H8	108.474
H7	C10	H9	108.336	H8	C10	H9	108.486
C10	C2	O11	108.203	O11	N13	O12	111.436

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

using model chemistry: B1B95/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	H	0.094
2	C	0.059
3	H	0.112
4	H	0.123
5	H	0.125
6	C	-0.336
7	H	0.112
8	H	0.125
9	H	0.123
10	C	-0.336
11	O	-0.173
12	O	-0.125
13	N	0.097

	x	y	z	Total
	2.676	0.000	-0.752	2.779
CHELPG
AIM
ESP

	x	y	z
x	10.425	0.000	0.003
y	0.000	7.025	0.000
z	0.003	0.000	6.470

<r²>	189.401
(<r²>)^1/2	13.762

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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