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	hartrees
Energy at 0K	-361.136458
Energy at 298.15K
HF Energy	-361.136458
Nuclear repulsion energy	321.819895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3109	15.54
2	A'	3142	3106	7.31
3	A'	3133	3098	5.20
4	A'	3128	3092	4.10
5	A'	3118	3082	0.99
6	A'	1602	1584	1.29
7	A'	1592	1574	1.44
8	A'	1517	1500	180.05
9	A'	1450	1434	8.82
10	A'	1434	1417	63.85
11	A'	1381	1365	15.74
12	A'	1286	1271	6.84
13	A'	1163	1150	19.65
14	A'	1151	1138	0.90
15	A'	1092	1079	162.20
16	A'	1066	1054	7.90
17	A'	1010	998	7.14
18	A'	984	973	1.42
19	A'	809	800	36.44
20	A'	661	653	7.89
21	A'	600	593	0.14
22	A'	433	428	0.98
23	A'	245	242	1.81
24	A"	971	960	0.02
25	A"	956	945	0.01
26	A"	918	908	3.66
27	A"	828	818	0.01
28	A"	743	734	66.09
29	A"	661	653	23.41
30	A"	449	444	2.31
31	A"	400	395	0.01
32	A"	233	230	0.35
33	A"	111	110	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.601
C2	-1.064	-0.325
C3	-0.772	-1.690
C4	0.570	-2.126
C5	1.626	-1.199
C6	1.341	0.173
N7	-0.181	2.036
O8	-1.356	2.416
H9	-2.090	0.055
H10	-1.582	-2.426
H11	0.789	-3.198
H12	2.662	-1.547
H13	2.130	0.931

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4105	2.4169	2.7857	2.4251	1.4075	1.4466	2.2659	2.1607	3.4149	3.8802	3.4210	2.1558
C2	1.4105		1.3957	2.4321	2.8283	2.4559	2.5209	2.7565	1.0941	2.1635	3.4194	3.9220	3.4325
C3	2.4169	1.3957		1.4111	2.4472	2.8163	3.7723	4.1471	2.1864	1.0944	2.1712	3.4373	3.9102
C4	2.7857	2.4321	1.4111		1.4049	2.4244	4.2292	4.9336	3.4399	2.1727	1.0945	2.1709	3.4319
C5	2.4251	2.8283	2.4472	1.4049		1.4007	3.7050	4.6859	3.9218	3.4341	2.1672	1.0938	2.1886
C6	1.4075	2.4559	2.8163	2.4244	1.4007		2.4056	3.5080	3.4333	3.9106	3.4157	2.1691	1.0946
N7	1.4466	2.5209	3.7723	4.2292	3.7050	2.4056		1.2353	2.7521	4.6765	5.3234	4.5742	2.5617
O8	2.2659	2.7565	4.1471	4.9336	4.6859	3.5080	1.2353		2.4732	4.8470	6.0104	5.6442	3.7896
H9	2.1607	1.0941	2.1864	3.4399	3.9218	3.4333	2.7521	2.4732		2.5317	4.3445	5.0156	4.3109
H10	3.4149	2.1635	1.0944	2.1727	3.4341	3.9106	4.6765	4.8470	2.5317		2.4941	4.3343	5.0046
H11	3.8802	3.4194	2.1712	1.0945	2.1672	3.4157	5.3234	6.0104	4.3445	2.4941		2.4967	4.3413
H12	3.4210	3.9220	3.4373	2.1709	1.0938	2.1691	4.5742	5.6442	5.0156	4.3343	2.4967		2.5346
H13	2.1558	3.4325	3.9102	3.4319	2.1886	1.0946	2.5617	3.7896	4.3109	5.0046	4.3413	2.5346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.926	C1	C2	H9	118.695
C1	C6	C5	119.442	C1	C6	H13	118.456
C1	N7	O8	115.091	C2	C1	C6	121.274
C2	C1	N7	123.846	C2	C3	C4	120.104
C2	C3	H10	120.168	C3	C2	H9	122.378
C3	C4	C5	120.692	C3	C4	H11	119.577
C4	C3	H10	119.729	C4	C5	C6	119.562
C4	C5	H12	120.125	C5	C4	H11	119.731
C5	C6	H13	122.102	C6	C1	N7	114.880
C6	C5	H12	120.313

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.577
2	C	0.461
3	C	-0.320
4	C	0.002
5	C	-0.182
6	C	0.011
7	N	-0.225
8	O	0.031
9	H	0.171
10	H	0.155
11	H	0.153
12	H	0.155
13	H	0.166

	x	y	z	Total
	1.223	-3.989	0.000	4.172
CHELPG
AIM
ESP

	x	y	z
x	14.048	-1.913	0.000
y	-1.913	17.483	0.000
z	0.000	0.000	6.577

<r²>	253.185
(<r²>)^1/2	15.912

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)