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	hartrees
Energy at 0K	-361.426778
Energy at 298.15K
HF Energy	-361.426778
Nuclear repulsion energy	324.087382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3109	7.87
2	A'	3219	3106	6.65
3	A'	3209	3096	6.07
4	A'	3202	3090	4.91
5	A'	3190	3079	0.53
6	A'	1683	1624	37.08
7	A'	1661	1602	2.69
8	A'	1620	1563	159.76
9	A'	1497	1444	5.90
10	A'	1484	1432	23.79
11	A'	1403	1354	13.25
12	A'	1316	1270	5.98
13	A'	1192	1150	40.31
14	A'	1171	1130	0.94
15	A'	1133	1093	104.75
16	A'	1088	1050	8.29
17	A'	1039	1003	6.10
18	A'	1014	979	0.60
19	A'	837	808	32.99
20	A'	682	658	8.23
21	A'	617	595	0.05
22	A'	445	429	0.86
23	A'	254	245	2.34
24	A"	1025	989	0.17
25	A"	1010	974	0.01
26	A"	972	938	3.30
27	A"	871	841	0.00
28	A"	784	756	41.09
29	A"	700	676	24.15
30	A"	476	460	2.09
31	A"	418	403	0.00
32	A"	247	239	0.13
33	A"	118	114	0.13

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.053	-0.323
C3	-0.762	-1.681
C4	0.572	-2.112
C5	1.619	-1.188
C6	1.331	0.176
N7	-0.193	2.030
O8	-1.350	2.388
H9	-2.076	0.057
H10	-1.571	-2.416
H11	0.794	-3.182
H12	2.655	-1.532
H13	2.116	0.935

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4004	2.4049	2.7717	2.4115	1.3967	1.4429	2.2408	2.1461	3.3999	3.8642	3.4047	2.1425
C2	1.4004		1.3888	2.4170	2.8082	2.4357	2.5051	2.7276	1.0916	2.1554	3.4035	3.9000	3.4099
C3	2.4049	1.3888		1.4021	2.4313	2.7981	3.7542	4.1116	2.1791	1.0923	2.1619	3.4202	3.8897
C4	2.7717	2.4170	1.4021		1.3964	2.4107	4.2120	4.8937	3.4234	2.1641	1.0926	2.1621	3.4162
C5	2.4115	2.8082	2.4313	1.3964		1.3938	3.6927	4.6477	3.8991	3.4175	2.1580	1.0918	2.1805
C6	1.3967	2.4357	2.7981	2.4107	1.3938		2.3999	3.4758	3.4093	3.8903	3.4007	2.1609	1.0923
N7	1.4429	2.5051	3.7542	4.2120	3.6927	2.3999		1.2110	2.7271	4.6537	5.3044	4.5603	2.5557
O8	2.2408	2.7276	4.1116	4.8937	4.6477	3.4758	1.2110		2.4417	4.8088	5.9686	5.6041	3.7584
H9	2.1461	1.0916	2.1791	3.4234	3.8991	3.4093	2.7271	2.4417		2.5238	4.3278	4.9909	4.2834
H10	3.3999	2.1554	1.0923	2.1641	3.4175	3.8903	4.6537	4.8088	2.5238		2.4857	4.3169	4.9819
H11	3.8642	3.4035	2.1619	1.0926	2.1580	3.4007	5.3044	5.9686	4.3278	2.4857		2.4873	4.3243
H12	3.4047	3.9000	3.4202	2.1621	1.0918	2.1609	4.5603	5.6041	4.9909	4.3169	2.4873		2.5252
H13	2.1425	3.4099	3.8897	3.4162	2.1805	1.0923	2.5557	3.7584	4.2834	4.9819	4.3243	2.5252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.136	C1	C2	H9	118.380
C1	C6	C5	119.582	C1	C6	H13	118.302
C1	N7	O8	114.922	C2	C1	C6	121.103
C2	C1	N7	123.530	C2	C3	C4	120.001
C2	C3	H10	120.150	C3	C2	H9	122.485
C3	C4	C5	120.644	C3	C4	H11	119.617
C4	C3	H10	119.849	C4	C5	C6	119.534
C4	C5	H12	120.183	C5	C4	H11	119.739
C5	C6	H13	122.116	C6	C1	N7	115.366
C6	C5	H12	120.283

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3PW91/cc-pVDZ

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	-0.031
2	C	0.064
3	C	0.010
4	C	0.016
5	C	0.010
6	C	0.058
7	N	-0.031
8	O	-0.178
9	H	0.017
10	H	0.017
11	H	0.017
12	H	0.016
13	H	0.013

	x	y	z	Total
	1.101	-3.343	0.000	3.519
CHELPG
AIM
ESP

	x	y	z
x	12.569	-1.633	0.000
y	-1.633	14.936	0.000
z	0.000	0.000	4.186

<r²>	249.369
(<r²>)^1/2	15.791

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)