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	hartrees
Energy at 0K	-361.525461
Energy at 298.15K
HF Energy	-361.525461
Nuclear repulsion energy	325.579100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3094	7.91
2	A'	3203	3091	6.52
3	A'	3193	3081	5.16
4	A'	3186	3075	4.56
5	A'	3175	3064	0.47
6	A'	1661	1603	23.00
7	A'	1646	1588	2.44
8	A'	1596	1541	188.48
9	A'	1501	1449	8.69
10	A'	1487	1435	32.65
11	A'	1377	1329	14.71
12	A'	1333	1287	7.49
13	A'	1197	1155	23.27
14	A'	1179	1138	1.49
15	A'	1131	1091	145.12
16	A'	1096	1057	5.46
17	A'	1039	1003	6.84
18	A'	1020	984	1.51
19	A'	835	806	39.26
20	A'	682	658	9.35
21	A'	620	598	0.11
22	A'	447	431	1.19
23	A'	255	246	1.89
24	A"	1014	979	0.04
25	A"	1001	966	0.01
26	A"	963	930	4.00
27	A"	865	835	0.01
28	A"	777	750	62.48
29	A"	683	659	20.58
30	A"	466	450	2.12
31	A"	413	399	0.00
32	A"	243	235	0.34
33	A"	107	103	0.09

Atom	x (Å)	y (Å)
C1	0.000	0.593
C2	-1.052	-0.321
C3	-0.764	-1.672
C4	0.563	-2.104
C5	1.606	-1.188
C6	1.324	0.170
N7	-0.185	2.018
O8	-1.332	2.393
H9	-2.069	0.048
H10	-1.566	-2.399
H11	0.780	-3.166
H12	2.633	-1.532
H13	2.107	0.917

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3940	2.3907	2.7557	2.3984	1.3900	1.4371	2.2390	2.1400	3.3776	3.8389	3.3834	2.1323
C2	1.3940		1.3812	2.4055	2.7958	2.4261	2.4955	2.7287	1.0823	2.1406	3.3830	3.8783	3.3936
C3	2.3907	1.3812		1.3951	2.4187	2.7839	3.7358	4.1046	2.1595	1.0830	2.1476	3.3990	3.8664
C4	2.7557	2.4055	1.3951		1.3886	2.3979	4.1900	4.8801	3.4001	2.1494	1.0832	2.1473	3.3936
C5	2.3984	2.7958	2.4187	1.3886		1.3866	3.6726	4.6320	3.8777	3.3958	2.1435	1.0825	2.1642
C6	1.3900	2.4261	2.7839	2.3979	1.3866		2.3862	3.4637	3.3955	3.8668	3.3794	2.1467	1.0831
N7	1.4371	2.4955	3.7358	4.1900	3.6726	2.3862		1.2070	2.7268	4.6288	5.2731	4.5325	2.5429
O8	2.2390	2.7287	4.1046	4.8801	4.6320	3.4637	1.2070		2.4582	4.7979	5.9461	5.5789	3.7427
H9	2.1400	1.0823	2.1595	3.4001	3.8777	3.3955	2.7268	2.4582		2.4983	4.2946	4.9602	4.2664
H10	3.3776	2.1406	1.0830	2.1494	3.3958	3.8668	4.6288	4.7979	2.4983		2.4679	4.2873	4.9494
H11	3.8389	3.3830	2.1476	1.0832	2.1435	3.3794	5.2731	5.9461	4.2946	2.4679		2.4701	4.2935
H12	3.3834	3.8783	3.3990	2.1473	1.0825	2.1467	4.5325	5.5789	4.9602	4.2873	2.4701		2.5051
H13	2.1323	3.3936	3.8664	3.3936	2.1642	1.0831	2.5429	3.7427	4.2664	4.9494	4.2935	2.5051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.955	C1	C2	H9	119.048
C1	C6	C5	119.490	C1	C6	H13	118.594
C1	N7	O8	115.450	C2	C1	C6	121.250
C2	C1	N7	123.624	C2	C3	C4	120.096
C2	C3	H10	120.123	C3	C2	H9	121.998
C3	C4	C5	120.660	C3	C4	H11	119.590
C4	C3	H10	119.781	C4	C5	C6	119.549
C4	C5	H12	120.166	C5	C4	H11	119.750
C5	C6	H13	121.915	C6	C1	N7	115.126
C6	C5	H12	120.284

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3PW91/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	1.079
2	C	-0.704
3	C	-0.349
4	C	-0.411
5	C	-0.423
6	C	-0.869
7	N	-0.343
8	O	-0.434
9	H	0.538
10	H	0.430
11	H	0.519
12	H	0.376
13	H	0.591

	x	y	z	Total
	1.125	-3.635	0.000	3.806
CHELPG
AIM
ESP

	x	y	z
x	13.664	-1.710	0.000
y	-1.710	16.737	0.000
z	0.000	0.000	7.020

<r²>	247.942
(<r²>)^1/2	15.746

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)