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	hartrees
Energy at 0K	-323.493138
Energy at 298.15K	-323.502175
HF Energy	-323.493138
Nuclear repulsion energy	245.233011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3011	14.94
2	A	3170	3002	32.90
3	A	3167	2999	14.26
4	A	3163	2996	1.59
5	A	3104	2939	12.81
6	A	3089	2925	8.96
7	A	3080	2917	8.46
8	A	1834	1737	216.43
9	A	1538	1456	7.35
10	A	1526	1445	5.35
11	A	1514	1434	0.51
12	A	1513	1433	0.34
13	A	1446	1370	20.36
14	A	1437	1361	22.92
15	A	1403	1329	26.97
16	A	1383	1310	5.92
17	A	1226	1161	17.91
18	A	1213	1149	29.03
19	A	1181	1118	14.07
20	A	1024	969	26.28
21	A	975	923	397.63
22	A	962	911	95.84
23	A	945	895	4.17
24	A	900	852	27.00
25	A	652	618	0.58
26	A	496	470	0.04
27	A	453	429	3.99
28	A	331	314	0.06
29	A	286	270	0.49
30	A	225	213	0.31
31	A	214	202	0.01
32	A	183	173	0.69
33	A	94	89	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.782	0.004	-1.458
C2	0.813	-0.005	-0.364
H3	2.099	1.718	-0.211
H4	1.152	1.379	1.256
H5	0.369	2.111	-0.162
C6	1.126	1.397	0.163
H7	2.843	-0.691	-0.266
H8	1.646	-2.005	-0.274
H9	1.890	-1.037	1.194
C10	1.866	-1.004	0.102
O11	-0.454	-0.488	0.128
O12	-2.457	-0.184	0.204
N13	-1.475	0.224	-0.306

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0942	2.4946	3.0640	2.5077	2.1647	2.4803	2.4870	3.0568	2.1504	2.0702	3.6458	2.5439
C2	1.0942		2.1549	2.1569	2.1715	1.5301	2.1452	2.1688	2.1569	1.5245	1.4423	3.3241	2.3003
H3	2.4946	2.1549		1.7786	1.7753	1.0910	2.5215	3.7511	3.0994	2.7499	3.3904	4.9545	3.8748
H4	3.0640	2.1569	1.7786		1.7780	1.0929	3.0753	3.7464	2.5260	2.7419	2.7077	4.0710	3.2670
H5	2.5077	2.1715	1.7753	1.7780		1.0905	3.7399	4.3116	3.7500	3.4666	2.7412	3.6587	2.6423
C6	2.1647	1.5301	1.0910	1.0929	1.0905		2.7375	3.4698	2.7514	2.5136	2.4593	3.9164	2.8915
H7	2.4803	2.1452	2.5215	3.0753	3.7399	2.7375		1.7783	1.7781	1.0906	3.3266	5.3453	4.4142
H8	2.4870	2.1688	3.7511	3.7464	4.3116	3.4698	1.7783		1.7762	1.0919	2.6215	4.5143	3.8351
H9	3.0568	2.1569	3.0994	2.5260	3.7500	2.7514	1.7781	1.7762		1.0931	2.6321	4.5388	3.8934
C10	2.1504	1.5245	2.7499	2.7419	3.4666	2.5136	1.0906	1.0919	1.0931		2.3762	4.4011	3.5825
O11	2.0702	1.4423	3.3904	2.7077	2.7412	2.4593	3.3266	2.6215	2.6321	2.3762		2.0278	1.3182
O12	3.6458	3.3241	4.9545	4.0710	3.6587	3.9164	5.3453	4.5143	4.5388	4.4011	2.0278		1.1793
N13	2.5439	2.3003	3.8748	3.2670	2.6423	2.8915	4.4142	3.8351	3.8934	3.5825	1.3182	1.1793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.042	H1	C2	C10	109.298
H1	C2	O11	108.622	C2	C6	H3	109.455
C2	C6	H4	109.501	C2	C6	H5	110.803
C2	C10	H7	109.106	C2	C10	H8	110.894
C2	C10	H9	109.877	C2	O11	N13	112.794
H3	C6	H4	109.066	H3	C6	H5	108.943
H4	C6	H5	109.044	C6	C2	C10	110.751
C6	C2	O11	111.623	H7	C10	H8	109.144
H7	C10	H9	109.026	H8	C10	H9	108.764
C10	C2	O11	106.403	O11	N13	O12	108.445

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

using model chemistry: M06-2X/6-31G*

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	0.170
2	C	0.087
3	H	0.166
4	H	0.175
5	H	0.178
6	C	-0.483
7	H	0.168
8	H	0.182
9	H	0.177
10	C	-0.484
11	O	-0.387
12	O	-0.268
13	N	0.319

	x	y	z	Total
	-2.744	0.400	0.727	2.867
CHELPG
AIM
ESP

	x	y	z
x	9.202	0.035	-0.128
y	0.035	6.021	0.073
z	-0.128	0.073	5.623

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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