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	hartrees
Energy at 0K	-62.708526
Energy at 298.15K
HF Energy	-62.708526
Nuclear repulsion energy	161.945478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3242	11.67
2	A'	3234	3234	24.01
3	A'	3222	3222	20.79
4	A'	3209	3209	10.81
5	A'	3195	3195	0.47
6	A'	1697	1697	33.52
7	A'	1684	1684	2.17
8	A'	1642	1642	176.87
9	A'	1515	1515	6.75
10	A'	1495	1495	16.59
11	A'	1397	1397	18.82
12	A'	1327	1327	5.31
13	A'	1200	1200	33.63
14	A'	1174	1174	3.66
15	A'	1151	1151	110.15
16	A'	1102	1102	7.11
17	A'	1045	1045	4.85
18	A'	993	993	0.18
19	A'	828	828	28.12
20	A'	663	663	12.52
21	A'	600	600	0.01
22	A'	439	439	0.56
23	A'	261	261	2.09
24	A"	1036	1036	0.01
25	A"	1028	1028	0.12
26	A"	986	986	6.70
27	A"	893	893	0.02
28	A"	794	794	99.17
29	A"	680	680	21.79
30	A"	470	470	3.44
31	A"	411	411	0.06
32	A"	237	237	0.10
33	A"	95	95	0.14

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	-1.074	-0.321
C3	-0.778	-1.698
C4	0.573	-2.137
C5	1.635	-1.204
C6	1.349	0.180
N7	-0.184	2.049
O8	-1.358	2.413
H9	-2.101	0.044
H10	-1.587	-2.430
H11	0.791	-3.207
H12	2.670	-1.551
H13	2.143	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4198	2.4331	2.8037	2.4404	1.4154	1.4528	2.2593	2.1753	3.4274	3.8957	3.4333	2.1666
C2	1.4198		1.4083	2.4512	2.8494	2.4743	2.5315	2.7492	1.0903	2.1706	3.4360	3.9407	3.4509
C3	2.4331	1.4083		1.4199	2.4631	2.8370	3.7934	4.1520	2.1878	1.0916	2.1768	3.4509	3.9279
C4	2.8037	2.4512	1.4199		1.4143	2.4434	4.2535	4.9429	3.4506	2.1796	1.0920	2.1779	3.4445
C5	2.4404	2.8494	2.4631	1.4143		1.4127	3.7266	4.6949	3.9394	3.4480	2.1738	1.0914	2.1922
C6	1.4154	2.4743	2.8370	2.4434	1.4127		2.4172	3.5095	3.4529	3.9285	3.4323	2.1769	1.0913
N7	1.4528	2.5315	3.7934	4.2535	3.7266	2.4172		1.2293	2.7738	4.6936	5.3453	4.5935	2.5819
O8	2.2593	2.7492	4.1520	4.9429	4.6949	3.5095	1.2293		2.4830	4.8489	6.0171	5.6513	3.8022
H9	2.1753	1.0903	2.1878	3.4506	3.9394	3.4529	2.7738	2.4830		2.5272	4.3515	5.0307	4.3350
H10	3.4274	2.1706	1.0916	2.1796	3.4480	3.9285	4.6936	4.8489	2.5272		2.5020	4.3472	5.0194
H11	3.8957	3.4360	2.1768	1.0920	2.1738	3.4323	5.3453	6.0171	4.3515	2.5020		2.5048	4.3510
H12	3.4333	3.9407	3.4509	2.1779	1.0914	2.1769	4.5935	5.6513	5.0307	4.3472	2.5048		2.5350
H13	2.1666	3.4509	3.9279	3.4445	2.1922	1.0913	2.5819	3.8022	4.3350	5.0194	4.3510	2.5350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.711	C1	C2	H9	119.567
C1	C6	C5	119.284	C1	C6	H13	119.045
C1	N7	O8	114.522	C2	C1	C6	121.548
C2	C1	N7	123.587	C2	C3	C4	120.158
C2	C3	H10	119.987	C3	C2	H9	121.722
C3	C4	C5	120.696	C3	C4	H11	119.558
C4	C3	H10	119.855	C4	C5	C6	119.602
C4	C5	H12	120.180	C5	C4	H11	119.745
C5	C6	H13	121.671	C6	C1	N7	114.865
C6	C5	H12	120.218

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/CEP-31G*

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	-0.285
2	C	-0.232
3	C	-0.301
4	C	-0.254
5	C	-0.320
6	C	-0.155
7	N	0.172
8	O	-0.145
9	H	0.326
10	H	0.294
11	H	0.288
12	H	0.296
13	H	0.317

	x	y	z	Total
	1.206	-3.705	0.000	3.897
CHELPG
AIM
ESP

	x	y	z
x	12.672	-1.753	0.000
y	-1.753	15.074	0.000
z	0.000	0.000	4.696

<r²>	198.025
(<r²>)^1/2	14.072

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)