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	hartrees
Energy at 0K	-359.473157
Energy at 298.15K
HF Energy	-359.473157
Nuclear repulsion energy	328.011797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3372	3070	2.80	84.93	0.16	0.27
2	A'	3356	3055	8.93	172.87	0.11	0.20
3	A'	3345	3045	13.18	50.62	0.31	0.47
4	A'	3336	3037	8.06	94.15	0.72	0.83
5	A'	3322	3024	0.47	42.01	0.75	0.86
6	A'	1900	1729	197.98	95.94	0.32	0.49
7	A'	1778	1619	2.49	46.34	0.54	0.70
8	A'	1764	1606	48.12	93.01	0.56	0.72
9	A'	1639	1492	0.75	4.96	0.46	0.63
10	A'	1606	1462	15.55	2.71	0.52	0.69
11	A'	1454	1323	7.53	1.19	0.40	0.57
12	A'	1342	1221	11.45	0.37	0.35	0.51
13	A'	1293	1177	21.93	26.21	0.24	0.39
14	A'	1249	1137	64.11	51.41	0.16	0.28
15	A'	1216	1107	25.51	11.58	0.74	0.85
16	A'	1160	1056	1.57	1.65	0.75	0.86
17	A'	1109	1010	2.45	5.99	0.04	0.07
18	A'	1084	987	1.21	54.51	0.04	0.07
19	A'	896	816	23.28	9.46	0.16	0.28
20	A'	728	663	15.42	4.55	0.11	0.20
21	A'	669	609	0.08	5.45	0.75	0.85
22	A'	483	439	0.25	3.02	0.11	0.20
23	A'	282	257	2.22	2.14	0.40	0.57
24	A"	1128	1027	0.01	0.18	0.75	0.86
25	A"	1112	1012	0.00	0.07	0.75	0.86
26	A"	1066	970	5.05	0.15	0.75	0.86
27	A"	952	867	0.03	1.37	0.75	0.86
28	A"	852	776	75.01	2.22	0.75	0.86
29	A"	745	678	25.44	0.08	0.75	0.86
30	A"	520	473	3.97	0.31	0.75	0.86
31	A"	457	416	0.01	0.00	0.75	0.86
32	A"	274	249	0.06	1.56	0.75	0.86
33	A"	108	99	0.19	0.12	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.591
C2	-1.049	-0.316
C3	-0.766	-1.663
C4	0.554	-2.097
C5	1.591	-1.189
C6	1.311	0.167
N7	-0.187	2.014
O8	-1.298	2.384
H9	-2.059	0.038
H10	-1.564	-2.378
H11	0.765	-3.150
H12	2.608	-1.529
H13	2.096	0.898

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3870	2.3800	2.7447	2.3873	1.3784	1.4349	2.2136	2.1323	3.3562	3.8179	3.3611	2.1183
C2	1.3870		1.3757	2.3959	2.7808	2.4095	2.4843	2.7117	1.0707	2.1254	3.3643	3.8531	3.3713
C3	2.3800	1.3757		1.3890	2.4041	2.7677	3.7214	4.0813	2.1369	1.0726	2.1342	3.3766	3.8399
C4	2.7447	2.3959	1.3890		1.3795	2.3876	4.1772	4.8488	3.3746	2.1365	1.0732	2.1320	3.3693
C5	2.3873	2.7808	2.4041	1.3795		1.3840	3.6630	4.5949	3.8514	3.3726	2.1278	1.0723	2.1469
C6	1.3784	2.4095	2.7677	2.3876	1.3840		2.3784	3.4244	3.3733	3.8403	3.3609	2.1347	1.0725
N7	1.4349	2.4843	3.7214	4.1772	3.6630	2.3784		1.1712	2.7217	4.6029	5.2502	4.5126	2.5409
O8	2.2136	2.7117	4.0813	4.8488	4.5949	3.4244	1.1712		2.4661	4.7697	5.9056	5.5291	3.7051
H9	2.1323	1.0707	2.1369	3.3746	3.8514	3.3733	2.7217	2.4661		2.4668	4.2591	4.9237	4.2433
H10	3.3562	2.1254	1.0726	2.1365	3.3726	3.8403	4.6029	4.7697	2.4668		2.4539	4.2583	4.9125
H11	3.8179	3.3643	2.1342	1.0732	2.1278	3.3609	5.2502	5.9056	4.2591	2.4539		2.4543	4.2607
H12	3.3611	3.8531	3.3766	2.1320	1.0723	2.1347	4.5126	5.5291	4.9237	4.2583	2.4543		2.4804
H13	2.1183	3.3713	3.8399	3.3693	2.1469	1.0725	2.5409	3.7051	4.2433	4.9125	4.2607	2.4804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.963	C1	C2	H9	119.806
C1	C6	C5	119.593	C1	C6	H13	119.081
C1	N7	O8	115.925	C2	C1	C6	121.221
C2	C1	N7	123.362	C2	C3	C4	120.139
C2	C3	H10	119.975	C3	C2	H9	121.231
C3	C4	C5	120.547	C3	C4	H11	119.625
C4	C3	H10	119.887	C4	C5	C6	119.537
C4	C5	H12	120.297	C5	C4	H11	119.828
C5	C6	H13	121.326	C6	C1	N7	115.417
C6	C5	H12	120.165

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/aug-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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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	C	1.008
2	C	-0.610
3	C	-0.373
4	C	-0.395
5	C	-0.482
6	C	-0.901
7	N	-0.368
8	O	-0.439
9	H	0.578
10	H	0.431
11	H	0.530
12	H	0.337
13	H	0.685

	x	y	z	Total
	1.081	-3.262	0.000	3.436
CHELPG
AIM
ESP

	x	y	z
x	12.978	-1.383	0.000
y	-1.383	14.858	0.000
z	0.000	0.000	7.066

<r²>	245.635
(<r²>)^1/2	15.673

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)