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	hartrees
Energy at 0K	-323.298070
Energy at 298.15K	-323.306696
Nuclear repulsion energy	240.073640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3056	20.04
2	A	3072	3055	13.33
3	A	3066	3048	35.48
4	A	3061	3043	0.00
5	A	2980	2963	14.52
6	A	2977	2960	16.93
7	A	2957	2940	14.79
8	A	1735	1725	302.54
9	A	1430	1422	5.93
10	A	1414	1406	6.96
11	A	1406	1398	0.05
12	A	1400	1392	0.08
13	A	1346	1338	6.61
14	A	1338	1331	20.90
15	A	1303	1295	3.89
16	A	1297	1289	26.50
17	A	1153	1147	12.42
18	A	1128	1122	8.73
19	A	1113	1106	31.81
20	A	936	930	5.87
21	A	909	903	0.04
22	A	897	892	0.82
23	A	873	867	47.71
24	A	749	745	324.78
25	A	553	550	49.12
26	A	452	449	19.78
27	A	417	414	4.49
28	A	308	306	5.82
29	A	273	271	0.98
30	A	207	205	1.35
31	A	196	195	0.05
32	A	186	185	0.17
33	A	56	55	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.519	-0.000	-1.362
C2	0.814	0.000	-0.288
H3	2.529	1.320	-0.533
H4	1.830	1.320	1.121
H5	0.980	2.173	-0.211
C6	1.582	1.278	0.041
H7	2.529	-1.320	-0.533
H8	0.980	-2.173	-0.211
H9	1.830	-1.320	1.121
C10	1.582	-1.278	0.041
O11	-0.419	0.000	0.478
O12	-2.590	0.000	0.145
N13	-1.570	-0.000	-0.450

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1135	2.5429	3.1024	2.5011	2.1747	2.5429	2.5011	3.1024	2.1747	2.0653	3.4553	2.2801
C2	1.1135		2.1778	2.1817	2.1802	1.5264	2.1778	2.1802	2.1817	1.5264	1.4514	3.4317	2.3899
H3	2.5429	2.1778		1.7963	1.7968	1.1087	2.6396	3.8338	3.1929	2.8239	3.3842	5.3297	4.3073
H4	3.1024	2.1817	1.7963		1.7958	1.1090	3.1927	3.8333	2.6397	2.8240	2.6854	4.7150	3.9714
H5	2.5011	2.1802	1.7968	1.7958		1.1073	3.8337	4.3450	3.8333	3.5113	2.6745	4.1946	3.3591
C6	2.1747	1.5264	1.1087	1.1090	1.1073		2.8238	3.5113	2.8240	2.5553	2.4134	4.3642	3.4364
H7	2.5429	2.1778	2.6396	3.1927	3.8337	2.8238		1.7968	1.7963	1.1087	3.3842	5.3298	4.3072
H8	2.5011	2.1802	3.8338	3.8333	4.3450	3.5113	1.7968		1.7958	1.1073	2.6745	4.1948	3.3589
H9	3.1024	2.1817	3.1929	2.6397	3.8333	2.8240	1.7963	1.7958		1.1090	2.6853	4.7150	3.9711
C10	2.1747	1.5264	2.8239	2.8240	3.5113	2.5553	1.1087	1.1073	1.1090		2.4134	4.3643	3.4362
O11	2.0653	1.4514	3.3842	2.6854	2.6745	2.4134	3.3842	2.6745	2.6853	2.4134		2.1969	1.4789
O12	3.4553	3.4317	5.3297	4.7150	4.1946	4.3642	5.3298	4.1948	4.7150	4.3643	2.1969		1.1805
N13	2.2801	2.3899	4.3073	3.9714	3.3591	3.4364	4.3072	3.3589	3.9711	3.4362	1.4789	1.1805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.944	H1	C2	C10	109.944
H1	C2	O11	106.512	C2	C6	H3	110.465
C2	C6	H4	110.761	C2	C6	H5	110.742
C2	C10	H7	110.465	C2	C10	H8	110.743
C2	C10	H9	110.760	C2	O11	N13	109.285
H3	C6	H4	108.184	H3	C6	H5	108.351
H4	C6	H5	108.248	C6	C2	C10	113.656
C6	C2	O11	108.253	H7	C10	H8	108.351
H7	C10	H9	108.185	H8	C10	H9	108.248
C10	C2	O11	108.254	O11	N13	O12	110.902

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.011
2	C	-0.016
3	H	0.035
4	H	0.041
5	H	0.036
6	C	-0.008
7	H	0.035
8	H	0.036
9	H	0.041
10	C	-0.008
11	O	-0.215
12	O	-0.104
13	N	0.117

	x	y	z	Total
	2.029	0.000	-0.680	2.140
CHELPG
AIM
ESP

	x	y	z
x	10.824	-0.000	0.050
y	-0.000	6.654	0.000
z	0.050	0.000	6.137

<r²>	195.712
(<r²>)^1/2	13.990

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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