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	hartrees
Energy at 0K	-323.596272
Energy at 298.15K	-323.604877
Nuclear repulsion energy	237.859973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3035	47.29
2	A	3150	3028	35.36
3	A	3147	3025	40.63
4	A	3140	3018	9.40
5	A	3083	2963	11.95
6	A	3054	2936	17.76
7	A	3048	2930	17.98
8	A	1575	1514	209.93
9	A	1529	1470	13.71
10	A	1514	1455	11.00
11	A	1510	1452	1.59
12	A	1502	1444	3.70
13	A	1446	1390	15.49
14	A	1429	1374	24.90
15	A	1375	1321	10.22
16	A	1362	1310	37.82
17	A	1217	1170	20.04
18	A	1177	1131	15.30
19	A	1151	1107	33.76
20	A	965	928	0.15
21	A	954	917	3.59
22	A	934	898	14.41
23	A	876	842	62.23
24	A	799	769	400.62
25	A	571	549	4.37
26	A	465	447	2.07
27	A	418	402	4.85
28	A	319	306	0.36
29	A	264	254	0.81
30	A	207	199	0.61
31	A	189	181	0.06
32	A	167	160	0.73
33	A	27	26	0.53

Atom	x (Å)	y (Å)	z (Å)
H1	-0.610	0.004	1.388
C2	-0.853	0.003	0.317
H3	-2.324	1.598	0.399
H4	-1.551	1.405	-1.193
H5	-0.659	2.168	0.143
C6	-1.377	1.380	-0.111
H7	-2.752	-1.022	0.505
H8	-1.363	-2.113	0.278
H9	-1.998	-1.187	-1.099
C10	-1.798	-1.154	-0.022
O11	0.423	-0.270	-0.412
O12	2.628	-0.090	-0.157
N13	1.573	0.093	0.432

	H1	C2	H3	H4	H5	C6	H7	H8	H9	C10	O11	O12	N13
H1		1.0980	2.5408	3.0840	2.4973	2.1744	2.5334	2.5064	3.0869	2.1767	2.0941	3.5893	2.3847
C2	1.0980		2.1705	2.1754	2.1805	1.5335	2.1657	2.1777	2.1753	1.5315	1.4957	3.5149	2.4302
H3	2.5408	2.1705		1.7803	1.7788	1.0977	2.6564	3.8353	3.1783	2.8324	3.4198	5.2612	4.1770
H4	3.0840	2.1754	1.7803		1.7791	1.0965	3.1959	3.8181	2.6310	2.8244	2.7043	4.5578	3.7574
H5	2.4973	2.1805	1.7788	1.7791		1.0963	3.8325	4.3413	3.8196	3.5154	2.7249	3.9989	3.0606
C6	2.1744	1.5335	1.0977	1.0965	1.0963		2.8351	3.5147	2.8190	2.5695	2.4603	4.2662	3.2631
H7	2.5334	2.1657	2.6564	3.1959	3.8325	2.8351		1.7804	1.7800	1.0975	3.3892	5.5000	4.4662
H8	2.5064	2.1777	3.8353	3.8181	4.3413	3.5147	1.7804		1.7774	1.0956	2.6582	4.4965	3.6758
H9	3.0869	2.1753	3.1783	2.6310	3.8196	2.8190	1.7800	1.7774		1.0962	2.6781	4.8467	4.0899
C10	2.1767	1.5315	2.8324	2.8244	3.5154	2.5695	1.0975	1.0956	1.0962		2.4219	4.5541	3.6220
O11	2.0941	1.4957	3.4198	2.7043	2.7249	2.4603	3.3892	2.6582	2.6781	2.4219		2.2271	1.4716
O12	3.5893	3.5149	5.2612	4.5578	3.9989	4.2662	5.5000	4.4965	4.8467	4.5541	2.2271		1.2225
N13	2.3847	2.4302	4.1770	3.7574	3.0606	3.2631	4.4662	3.6758	4.0899	3.6220	1.4716	1.2225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C6	110.340	H1	C2	C10	110.661
H1	C2	O11	106.674	C2	C6	H3	110.061
C2	C6	H4	110.518	C2	C6	H5	110.927
C2	C10	H7	109.827	C2	C10	H8	110.892
C2	C10	H9	110.659	C2	O11	N13	109.965
H3	C6	H4	108.463	H3	C6	H5	108.344
H4	C6	H5	108.456	C6	C2	C10	113.927
C6	C2	O11	108.617	H7	C10	H8	108.555
H7	C10	H9	108.467	H8	C10	H9	108.373
C10	C2	O11	106.266	O11	N13	O12	111.174

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

using model chemistry: B3LYP/SDD

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.200
2	C	0.060
3	H	0.194
4	H	0.214
5	H	0.215
6	C	-0.615
7	H	0.193
8	H	0.219
9	H	0.213
10	C	-0.623
11	O	-0.274
12	O	-0.161
13	N	0.166

	x	y	z	Total
	-3.280	0.423	1.123	3.492
CHELPG
AIM
ESP

	x	y	z
x	10.323	0.073	-0.000
y	0.073	5.860	0.126
z	-0.000	0.126	5.507

<r²>	199.168
(<r²>)^1/2	14.113

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

using model chemistry: B3LYP/SDD

States and conformations

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