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	hartrees
Energy at 0K	-323.398831
Energy at 298.15K	-323.407477
Nuclear repulsion energy	240.812620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3034	22.56
2	A	3054	3033	15.26
3	A	3049	3028	39.51
4	A	3043	3022	0.02
5	A	2976	2955	13.32
6	A	2972	2952	15.10
7	A	2956	2936	12.36
8	A	1705	1693	312.59
9	A	1457	1447	7.54
10	A	1443	1433	7.33
11	A	1434	1424	0.26
12	A	1428	1418	0.77
13	A	1364	1355	7.54
14	A	1348	1339	17.84
15	A	1317	1308	5.22
16	A	1314	1304	26.69
17	A	1164	1156	11.42
18	A	1124	1117	9.69
19	A	1118	1110	25.33
20	A	934	928	6.43
21	A	915	908	0.01
22	A	904	897	0.74
23	A	867	861	48.68
24	A	739	734	355.15
25	A	559	555	55.91
26	A	450	447	21.43
27	A	418	415	4.04
28	A	309	307	6.80
29	A	271	269	1.08
30	A	208	207	1.75
31	A	199	198	0.04
32	A	184	183	0.13
33	A	53	53	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.532	0.000	-1.357
C2	0.815	0.000	-0.291
H3	2.524	1.308	-0.520
H4	1.820	1.311	1.116
H5	0.991	2.163	-0.212
C6	1.581	1.273	0.044
H7	2.525	-1.308	-0.520
H8	0.992	-2.163	-0.212
H9	1.820	-1.311	1.116
C10	1.582	-1.273	0.044
O11	-0.422	-0.000	0.468
O12	-2.586	-0.000	0.148
N13	-1.572	0.000	-0.447

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.1030	2.5264	3.0815	2.4900	2.1648	2.5264	2.4900	3.0815	2.1648	2.0588	3.4618	2.2920
C2	1.1030		2.1645	2.1702	2.1715	1.5236	2.1645	2.1715	2.1702	1.5236	1.4511	3.4294	2.3921
H3	2.5264	2.1645		1.7811	1.7817	1.0990	2.6161	3.8067	3.1676	2.8054	3.3716	5.3173	4.3006
H4	3.0815	2.1702	1.7811		1.7820	1.0990	3.1676	3.8106	2.6227	2.8084	2.6772	4.6983	3.9583
H5	2.4900	2.1715	1.7817	1.7820		1.0977	3.8067	4.3257	3.8106	3.4959	2.6719	4.1960	3.3620
C6	2.1648	1.5236	1.0990	1.0990	1.0977		2.8054	3.4959	2.8084	2.5466	2.4115	4.3591	3.4360
H7	2.5264	2.1645	2.6161	3.1676	3.8067	2.8054		1.7817	1.7811	1.0990	3.3715	5.3176	4.3009
H8	2.4900	2.1715	3.8067	3.8106	4.3257	3.4959	1.7817		1.7820	1.0977	2.6718	4.1967	3.3628
H9	3.0815	2.1702	3.1676	2.6227	3.8106	2.8084	1.7811	1.7820		1.0990	2.6771	4.6986	3.9586
C10	2.1648	1.5236	2.8054	2.8084	3.4959	2.5466	1.0990	1.0977	1.0990		2.4115	4.3595	3.4364
O11	2.0588	1.4511	3.3716	2.6772	2.6719	2.4115	3.3715	2.6718	2.6771	2.4115		2.1879	1.4694
O12	3.4618	3.4294	5.3173	4.6983	4.1960	4.3591	5.3176	4.1967	4.6986	4.3595	2.1879		1.1755
N13	2.2920	2.3921	4.3006	3.9583	3.3620	3.4360	4.3009	3.3628	3.9586	3.4364	1.4694	1.1755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	109.984	H1	C2	C10	109.985
H1	C2	O11	106.636	C2	C6	H3	110.194
C2	C6	H4	110.648	C2	C6	H5	110.829
C2	C10	H7	110.195	C2	C10	H8	110.829
C2	C10	H9	110.648	C2	O11	N13	109.979
H3	C6	H4	108.254	H3	C6	H5	108.403
H4	C6	H5	108.433	C6	C2	C10	113.389
C6	C2	O11	108.300	H7	C10	H8	108.403
H7	C10	H9	108.253	H8	C10	H9	108.433
C10	C2	O11	108.296	O11	N13	O12	111.142

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

using model chemistry: PBEPBE/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	0.046
2	C	0.103
3	H	0.089
4	H	0.097
5	H	0.100
6	C	-0.267
7	H	0.089
8	H	0.100
9	H	0.097
10	C	-0.267
11	O	-0.177
12	O	-0.082
13	N	0.070

	x	y	z	Total
	2.213	0.000	-0.708	2.324
CHELPG
AIM
ESP

	x	y	z
x	11.546	-0.000	0.083
y	-0.000	7.436	-0.000
z	0.083	-0.000	6.838

<r²>	195.409
(<r²>)^1/2	13.979

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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