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	hartrees
Energy at 0K	-323.600765
Energy at 298.15K	-323.609325
Nuclear repulsion energy	238.252169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3039	28.19
2	A	3043	3037	17.54
3	A	3035	3029	48.02
4	A	3028	3022	0.95
5	A	2969	2963	10.25
6	A	2965	2960	19.31
7	A	2961	2955	17.14
8	A	1659	1656	325.98
9	A	1447	1444	7.16
10	A	1432	1429	5.70
11	A	1424	1422	0.12
12	A	1419	1416	0.68
13	A	1361	1358	5.34
14	A	1345	1343	13.01
15	A	1312	1309	5.49
16	A	1309	1306	30.92
17	A	1157	1155	10.06
18	A	1112	1110	10.27
19	A	1099	1097	18.97
20	A	912	910	0.19
21	A	905	904	7.92
22	A	903	902	0.18
23	A	851	849	37.92
24	A	695	694	357.39
25	A	547	546	53.91
26	A	441	440	29.80
27	A	414	413	4.47
28	A	306	306	11.37
29	A	270	270	0.82
30	A	207	206	2.44
31	A	193	193	0.05
32	A	178	177	0.13
33	A	50	50	0.14

Atom	x (Å)	y (Å)	z (Å)
H1	0.546	0.000	-1.364
C2	0.833	0.000	-0.294
H3	2.546	1.323	-0.522
H4	1.836	1.330	1.124
H5	1.000	2.178	-0.218
C6	1.598	1.288	0.046
H7	2.547	-1.323	-0.521
H8	1.001	-2.178	-0.219
H9	1.835	-1.330	1.125
C10	1.598	-1.288	0.046
O11	-0.424	-0.000	0.473
O12	-2.616	0.000	0.151
N13	-1.593	-0.001	-0.454

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1071	2.5419	3.1021	2.5021	2.1797	2.5425	2.5022	3.1022	2.1799	2.0766	3.5054	2.3244
C2	1.1071		2.1769	2.1881	2.1855	1.5360	2.1770	2.1854	2.1881	1.5360	1.4725	3.4771	2.4313
H3	2.5419	2.1769		1.7931	1.7925	1.1060	2.6457	3.8387	3.2027	2.8351	3.4007	5.3711	4.3467
H4	3.1021	2.1881	1.7931		1.7939	1.1053	3.2017	3.8477	2.6605	2.8412	2.7023	4.7467	4.0025
H5	2.5021	2.1855	1.7925	1.7939		1.1040	3.8388	4.3553	3.8478	3.5264	2.6926	4.2370	3.3952
C6	2.1797	1.5360	1.1060	1.1053	1.1040		2.8348	3.5263	2.8415	2.5753	2.4351	4.4070	3.4775
H7	2.5425	2.1770	2.6457	3.2017	3.8388	2.8348		1.7925	1.7930	1.1060	3.4005	5.3717	4.3467
H8	2.5022	2.1854	3.8387	3.8477	4.3553	3.5263	1.7925		1.7940	1.1039	2.6924	4.2378	3.3947
H9	3.1022	2.1881	3.2027	2.6605	3.8478	2.8415	1.7930	1.7940		1.1053	2.7016	4.7465	4.0017
C10	2.1799	1.5360	2.8351	2.8412	3.5264	2.5753	1.1060	1.1039	1.1053		2.4348	4.4074	3.4771
O11	2.0766	1.4725	3.4007	2.7023	2.6926	2.4351	3.4005	2.6924	2.7016	2.4348		2.2150	1.4917
O12	3.5054	3.4771	5.3711	4.7467	4.2370	4.4070	5.3717	4.2378	4.7465	4.4074	2.2150		1.1879
N13	2.3244	2.4313	4.3467	4.0025	3.3952	3.4775	4.3467	3.3947	4.0017	3.4771	1.4917	1.1879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.055	H1	C2	C10	110.072
H1	C2	O11	106.365	C2	C6	H3	109.897
C2	C6	H4	110.825	C2	C6	H5	110.692
C2	C10	H7	109.903	C2	C10	H8	110.690
C2	C10	H9	110.822	C2	O11	N13	110.210
H3	C6	H4	108.365	H3	C6	H5	108.406
H4	C6	H5	108.584	C6	C2	C10	113.928
C6	C2	O11	108.062	H7	C10	H8	108.407
H7	C10	H9	108.357	H8	C10	H9	108.589
C10	C2	O11	108.040	O11	N13	O12	110.997

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

using model chemistry: BLYP/aug-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	-0.562
2	C	0.897
3	H	-0.292
4	H	-0.276
5	H	-0.347
6	C	1.042
7	H	-0.292
8	H	-0.347
9	H	-0.276
10	C	1.043
11	O	-0.465
12	O	-0.360
13	N	0.235

	x	y	z	Total
	2.432	0.000	-0.854	2.578
CHELPG
AIM
ESP

	x	y	z
x	12.616	-0.000	0.117
y	-0.000	8.269	0.000
z	0.117	0.000	7.725

<r²>	199.741
(<r²>)^1/2	14.133

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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