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	hartrees
Energy at 0K	-361.357057
Energy at 298.15K
HF Energy	-361.357057
Nuclear repulsion energy	321.535890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3281	16.98
2	A'	3273	3273	16.14
3	A'	3261	3261	7.36
4	A'	3254	3254	7.34
5	A'	3241	3241	0.88
6	A'	1681	1681	6.43
7	A'	1671	1671	4.90
8	A'	1546	1546	81.99
9	A'	1520	1520	32.29
10	A'	1494	1494	89.33
11	A'	1393	1393	18.25
12	A'	1371	1371	8.34
13	A'	1237	1237	10.15
14	A'	1222	1222	2.65
15	A'	1183	1183	144.84
16	A'	1125	1125	7.91
17	A'	1055	1055	4.30
18	A'	1027	1027	0.91
19	A'	837	837	26.94
20	A'	681	681	15.82
21	A'	634	634	0.11
22	A'	455	455	0.25
23	A'	262	262	2.30
24	A"	1067	1067	0.18
25	A"	1052	1052	0.07
26	A"	1005	1005	8.58
27	A"	906	906	0.04
28	A"	811	811	86.78
29	A"	719	719	46.45
30	A"	492	492	5.47
31	A"	426	426	0.04
32	A"	254	254	0.18
33	A"	115	115	0.16

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.058	-0.332
C3	-0.756	-1.697
C4	0.586	-2.124
C5	1.634	-1.189
C6	1.340	0.180
N7	-0.192	2.036
O8	-1.387	2.415
H9	-2.082	0.025
H10	-1.555	-2.430
H11	0.811	-3.185
H12	2.664	-1.526
H13	2.122	0.933

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4081	2.4152	2.7835	2.4209	1.4035	1.4516	2.2868	2.1592	3.4029	3.8685	3.4068	2.1480
C2	1.4081		1.3973	2.4314	2.8246	2.4521	2.5217	2.7673	1.0848	2.1555	3.4104	3.9085	3.4218
C3	2.4152	1.3973		1.4084	2.4429	2.8137	3.7750	4.1601	2.1730	1.0843	2.1612	3.4242	3.8979
C4	2.7835	2.4314	1.4084		1.4040	2.4247	4.2322	4.9496	3.4258	2.1627	1.0849	2.1622	3.4207
C5	2.4209	2.8246	2.4429	1.4040		1.4009	3.7063	4.7030	3.9091	3.4214	2.1590	1.0840	2.1775
C6	1.4035	2.4521	2.8137	2.4247	1.4009		2.4064	3.5259	3.4257	3.8980	3.4072	2.1600	1.0847
N7	1.4516	2.5217	3.7750	4.2322	3.7063	2.4064		1.2537	2.7598	4.6691	5.3168	4.5658	2.5632
O8	2.2868	2.7673	4.1601	4.9496	4.7030	3.5259	1.2537		2.4894	4.8479	6.0165	5.6521	3.8090
H9	2.1592	1.0848	2.1730	3.4258	3.9091	3.4257	2.7598	2.4894		2.5105	4.3213	4.9930	4.3005
H10	3.4029	2.1555	1.0843	2.1627	3.4214	3.8980	4.6691	4.8479	2.5105		2.4834	4.3145	4.9822
H11	3.8685	3.4104	2.1612	1.0849	2.1590	3.4072	5.3168	6.0165	4.3213	2.4834		2.4874	4.3217
H12	3.4068	3.9085	3.4242	2.1622	1.0840	2.1600	4.5658	5.6521	4.9930	4.3145	2.4874		2.5181
H13	2.1480	3.4218	3.8979	3.4207	2.1775	1.0847	2.5632	3.8090	4.3005	4.9822	4.3217	2.5181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.836	C1	C2	H9	119.462
C1	C6	C5	119.368	C1	C6	H13	118.819
C1	N7	O8	115.210	C2	C1	C6	121.419
C2	C1	N7	123.709	C2	C3	C4	120.137
C2	C3	H10	120.062	C3	C2	H9	121.702
C3	C4	C5	120.601	C3	C4	H11	119.616
C4	C3	H10	119.801	C4	C5	C6	119.640
C4	C5	H12	120.155	C5	C4	H11	119.783
C5	C6	H13	121.813	C6	C1	N7	114.872
C6	C5	H12	120.205

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	0.148
2	C	-0.273
3	C	-0.198
4	C	-0.210
5	C	-0.204
6	C	-0.288
7	N	0.016
8	O	-0.230
9	H	0.272
10	H	0.235
11	H	0.235
12	H	0.237
13	H	0.260

	x	y	z	Total
	1.368	-4.172	0.000	4.391
CHELPG
AIM
ESP

	x	y	z
x	12.069	-1.888	0.000
y	-1.888	14.392	0.000
z	0.000	0.000	4.257

<r²>	253.285
(<r²>)^1/2	15.915

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)