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	hartrees
Energy at 0K	-323.300989
Energy at 298.15K	-323.309636
Nuclear repulsion energy	240.878014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3042	20.06
2	A	3072	3041	12.97
3	A	3067	3036	34.89
4	A	3062	3030	0.00
5	A	2985	2954	12.06
6	A	2981	2951	14.39
7	A	2963	2933	13.07
8	A	1711	1693	266.34
9	A	1459	1444	5.86
10	A	1444	1429	5.60
11	A	1435	1420	0.13
12	A	1429	1414	0.41
13	A	1363	1349	5.03
14	A	1347	1333	15.46
15	A	1315	1302	5.35
16	A	1314	1301	26.40
17	A	1165	1153	11.30
18	A	1126	1114	9.01
19	A	1122	1111	26.19
20	A	941	932	4.32
21	A	915	905	0.01
22	A	901	892	0.89
23	A	873	864	60.60
24	A	763	755	331.34
25	A	569	563	40.63
26	A	457	453	11.20
27	A	416	411	3.49
28	A	309	306	3.43
29	A	272	270	1.26
30	A	208	206	1.26
31	A	197	195	0.03
32	A	186	184	0.06
33	A	54	54	0.01

Atom	x (Å)	y (Å)	z (Å)
H1	0.529	0.000	-1.362
C2	0.811	-0.000	-0.292
H3	2.524	1.314	-0.518
H4	1.815	1.315	1.121
H5	0.985	2.168	-0.211
C6	1.578	1.277	0.046
H7	2.524	-1.314	-0.518
H8	0.985	-2.168	-0.211
H9	1.815	-1.315	1.121
C10	1.578	-1.277	0.046
O11	-0.424	-0.000	0.465
O12	-2.582	-0.000	0.149
N13	-1.561	0.000	-0.448

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1065	2.5339	3.0908	2.4969	2.1712	2.5338	2.4970	3.0908	2.1712	2.0603	3.4580	2.2808
C2	1.1065		2.1708	2.1765	2.1766	1.5277	2.1708	2.1766	2.1765	1.5277	1.4484	3.4208	2.3766
H3	2.5339	2.1708		1.7857	1.7869	1.1019	2.6273	3.8191	3.1779	2.8150	3.3740	5.3140	4.2916
H4	3.0908	2.1765	1.7857		1.7863	1.1020	3.1781	3.8205	2.6304	2.8165	2.6790	4.6912	3.9485
H5	2.4969	2.1766	1.7869	1.7863		1.1007	3.8191	4.3361	3.8205	3.5051	2.6726	4.1893	3.3523
C6	2.1712	1.5277	1.1019	1.1020	1.1007		2.8150	3.5051	2.8164	2.5539	2.4115	4.3524	3.4244
H7	2.5338	2.1708	2.6273	3.1781	3.8191	2.8150		1.7869	1.7857	1.1019	3.3740	5.3139	4.2915
H8	2.4970	2.1766	3.8191	3.8205	4.3361	3.5051	1.7869		1.7863	1.1007	2.6725	4.1893	3.3523
H9	3.0908	2.1765	3.1779	2.6304	3.8205	2.8164	1.7857	1.7863		1.1020	2.6791	4.6913	3.9486
C10	2.1712	1.5277	2.8150	2.8165	3.5051	2.5539	1.1019	1.1007	1.1020		2.4115	4.3524	3.4244
O11	2.0603	1.4484	3.3740	2.6790	2.6726	2.4115	3.3740	2.6725	2.6791	2.4115		2.1801	1.4574
O12	3.4580	3.4208	5.3140	4.6912	4.1893	4.3524	5.3139	4.1893	4.6913	4.3524	2.1801		1.1825
N13	2.2808	2.3766	4.2916	3.9485	3.3523	3.4244	4.2915	3.3523	3.9486	3.4244	1.4574	1.1825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.997	H1	C2	C10	109.999
H1	C2	O11	106.735	C2	C6	H3	110.240
C2	C6	H4	110.679	C2	C6	H5	110.767
C2	C10	H7	110.240	C2	C10	H8	110.766
C2	C10	H9	110.680	C2	O11	N13	109.744
H3	C6	H4	108.244	H3	C6	H5	108.449
H4	C6	H5	108.383	C6	C2	C10	113.418
C6	C2	O11	108.220	H7	C10	H8	108.450
H7	C10	H9	108.243	H8	C10	H9	108.384
C10	C2	O11	108.221	O11	N13	O12	110.916

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.102
2	C	0.115
3	H	0.133
4	H	0.140
5	H	0.138
6	C	-0.416
7	H	0.133
8	H	0.138
9	H	0.140
10	C	-0.416
11	O	-0.210
12	O	-0.166
13	N	0.170

	x	y	z	Total
	2.269	0.000	-0.584	2.343
CHELPG
AIM
ESP

	x	y	z
x	10.694	0.000	0.076
y	0.000	6.725	0.000
z	0.076	0.000	6.160

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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