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	hartrees
Energy at 0K	-361.439999
Energy at 298.15K
HF Energy	-361.439999
Nuclear repulsion energy	324.519198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3094	5.07
2	A'	3238	3085	6.88
3	A'	3230	3077	8.26
4	A'	3223	3070	4.79
5	A'	3210	3058	0.40
6	A'	1718	1637	73.92
7	A'	1684	1604	1.69
8	A'	1653	1574	116.08
9	A'	1515	1443	4.59
10	A'	1499	1428	17.89
11	A'	1378	1312	14.67
12	A'	1330	1267	5.50
13	A'	1205	1148	39.99
14	A'	1181	1125	3.32
15	A'	1151	1097	92.14
16	A'	1100	1048	7.35
17	A'	1048	999	5.54
18	A'	1022	974	0.50
19	A'	845	805	31.45
20	A'	688	655	8.93
21	A'	625	596	0.03
22	A'	451	430	0.85
23	A'	262	250	2.28
24	A"	1035	986	0.11
25	A"	1021	972	0.03
26	A"	979	933	3.94
27	A"	880	839	0.03
28	A"	786	749	40.17
29	A"	705	672	26.87
30	A"	481	458	2.44
31	A"	423	403	0.02
32	A"	246	234	0.09
33	A"	109	104	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.051	-0.323
C3	-0.758	-1.680
C4	0.574	-2.109
C5	1.618	-1.184
C6	1.329	0.178
N7	-0.198	2.030
O8	-1.351	2.380
H9	-2.075	0.052
H10	-1.566	-2.414
H11	0.797	-3.178
H12	2.654	-1.526
H13	2.114	0.936

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3976	2.4012	2.7671	2.4072	1.3934	1.4460	2.2369	2.1455	3.3949	3.8588	3.3994	2.1413
C2	1.3976		1.3882	2.4144	2.8043	2.4320	2.5037	2.7205	1.0907	2.1534	3.4002	3.8952	3.4067
C3	2.4012	1.3882		1.3998	2.4275	2.7948	3.7529	4.1040	2.1761	1.0911	2.1588	3.4157	3.8855
C4	2.7671	2.4144	1.3998		1.3943	2.4086	4.2107	4.8850	3.4189	2.1616	1.0917	2.1597	3.4121
C5	2.4072	2.8043	2.4275	1.3943		1.3931	3.6920	4.6396	3.8944	3.4129	2.1559	1.0909	2.1775
C6	1.3934	2.4320	2.7948	2.4086	1.3931		2.3999	3.4688	3.4061	3.8859	3.3980	2.1592	1.0913
N7	1.4460	2.5037	3.7529	4.2107	3.6920	2.3999		1.2058	2.7273	4.6505	5.3022	4.5587	2.5581
O8	2.2369	2.7205	4.1040	4.8850	4.6396	3.4688	1.2058		2.4382	4.7996	5.9589	5.5952	3.7550
H9	2.1455	1.0907	2.1761	3.4189	3.8944	3.4061	2.7273	2.4382		2.5185	4.3219	4.9853	4.2816
H10	3.3949	2.1534	1.0911	2.1616	3.4129	3.8859	4.6505	4.7996	2.5185		2.4827	4.3120	4.9766
H11	3.8588	3.4002	2.1588	1.0917	2.1559	3.3980	5.3022	5.9589	4.3219	2.4827		2.4852	4.3194
H12	3.3994	3.8952	3.4157	2.1597	1.0909	2.1592	4.5587	5.5952	4.9853	4.3120	2.4852		2.5205
H13	2.1413	3.4067	3.8855	3.4121	2.1775	1.0913	2.5581	3.7550	4.2816	4.9766	4.3194	2.5205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.070	C1	C2	H9	118.621
C1	C6	C5	119.503	C1	C6	H13	118.531
C1	N7	O8	114.733	C2	C1	C6	121.238
C2	C1	N7	123.385	C2	C3	C4	119.996
C2	C3	H10	120.105	C3	C2	H9	122.308
C3	C4	C5	120.636	C3	C4	H11	119.585
C4	C3	H10	119.898	C4	C5	C6	119.557
C4	C5	H12	120.195	C5	C4	H11	119.779
C5	C6	H13	121.966	C6	C1	N7	115.377
C6	C5	H12	120.248

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: wB97X-D/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	-0.041
2	C	0.055
3	C	0.007
4	C	0.013
5	C	0.007
6	C	0.053
7	N	-0.015
8	O	-0.174
9	H	0.020
10	H	0.020
11	H	0.020
12	H	0.019
13	H	0.016

	x	y	z	Total
	1.072	-3.207	0.000	3.381
CHELPG
AIM
ESP

<r²>	248.825
(<r²>)^1/2	15.774

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)