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	hartrees
Energy at 0K	-359.688994
Energy at 298.15K
HF Energy	-359.688994
Nuclear repulsion energy	326.800970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3101	5.63
2	A'	3117	3092	5.16
3	A'	3109	3084	1.09
4	A'	3106	3082	1.11
5	A'	3099	3074	1.42
6	A'	1637	1624	5.68
7	A'	1626	1613	2.63
8	A'	1559	1547	199.77
9	A'	1459	1448	10.23
10	A'	1447	1436	33.60
11	A'	1419	1408	16.48
12	A'	1278	1268	6.00
13	A'	1175	1166	85.35
14	A'	1138	1129	1.11
15	A'	1104	1095	82.00
16	A'	1057	1048	8.53
17	A'	1016	1008	14.62
18	A'	1003	995	3.55
19	A'	835	829	27.39
20	A'	673	668	7.52
21	A'	605	600	0.15
22	A'	445	442	0.32
23	A'	254	251	2.14
24	A"	982	975	0.11
25	A"	967	960	0.04
26	A"	930	923	4.27
27	A"	833	826	0.00
28	A"	753	747	57.39
29	A"	663	658	24.09
30	A"	448	444	1.86
31	A"	400	396	0.01
32	A"	234	232	0.48
33	A"	107	106	0.06

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.043	-0.323
C3	-0.746	-1.666
C4	0.582	-2.084
C5	1.616	-1.163
C6	1.325	0.187
N7	-0.205	1.998
O8	-1.365	2.350
H9	-2.065	0.064
H10	-1.547	-2.408
H11	0.809	-3.152
H12	2.653	-1.505
H13	2.098	0.959

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3883	2.3790	2.7390	2.3865	1.3855	1.4196	2.2249	2.1320	3.3764	3.8312	3.3819	2.1299
C2	1.3883		1.3753	2.3953	2.7886	2.4217	2.4675	2.6930	1.0935	2.1449	3.3808	3.8798	3.3928
C3	2.3790	1.3753		1.3913	2.4149	2.7781	3.7034	4.0639	2.1763	1.0920	2.1504	3.4021	3.8700
C4	2.7390	2.3953	1.3913		1.3850	2.3886	4.1564	4.8422	3.4089	2.1529	1.0922	2.1505	3.3993
C5	2.3865	2.7886	2.4149	1.3850		1.3807	3.6479	4.6074	3.8809	3.3993	2.1465	1.0913	2.1756
C6	1.3855	2.4217	2.7781	2.3886	1.3807		2.3707	3.4515	3.3922	3.8700	3.3780	2.1505	1.0930
N7	1.4196	2.4675	3.7034	4.1564	3.6479	2.3707		1.2118	2.6829	4.6056	5.2484	4.5204	2.5271
O8	2.2249	2.6930	4.0639	4.8422	4.6074	3.4515	1.2118		2.3910	4.7621	5.9159	5.5677	3.7321
H9	2.1320	1.0935	2.1763	3.4089	3.8809	3.3922	2.6829	2.3910		2.5265	4.3135	4.9722	4.2587
H10	3.3764	2.1449	1.0920	2.1529	3.3993	3.8700	4.6056	4.7621	2.5265		2.4702	4.2954	4.9620
H11	3.8312	3.3808	2.1504	1.0922	2.1465	3.3780	5.2484	5.9159	4.3135	2.4702		2.4722	4.3079
H12	3.3819	3.8798	3.4021	2.1505	1.0913	2.1505	4.5204	5.5677	4.9722	4.2954	2.4722		2.5249
H13	2.1299	3.3928	3.8700	3.3993	2.1756	1.0930	2.5271	3.7321	4.2587	4.9620	4.3079	2.5249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.819	C1	C2	H9	117.931
C1	C6	C5	119.256	C1	C6	H13	118.008
C1	N7	O8	115.232	C2	C1	C6	121.639
C2	C1	N7	122.992	C2	C3	C4	119.945
C2	C3	H10	120.331	C3	C2	H9	123.250
C3	C4	C5	120.877	C3	C4	H11	119.480
C4	C3	H10	119.724	C4	C5	C6	119.464
C4	C5	H12	120.085	C5	C4	H11	119.643
C5	C6	H13	122.736	C6	C1	N7	115.370
C6	C5	H12	120.451

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: SVWN/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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Number	Element	Mulliken
1	C	1.026
2	C	-0.548
3	C	-0.290
4	C	-0.470
5	C	-0.362
6	C	-0.823
7	N	-0.394
8	O	-0.391
9	H	0.495
10	H	0.403
11	H	0.479
12	H	0.352
13	H	0.523

	x	y	z	Total
	1.232	-3.867	0.000	4.058
CHELPG
AIM
ESP

	x	y	z
x	14.119	-1.776	0.000
y	-1.776	17.349	0.000
z	0.000	0.000	7.135

<r²>	245.811
(<r²>)^1/2	15.678

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: SVWN/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)