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	hartrees
Energy at 0K	-361.236158
Energy at 298.15K
HF Energy	-361.236158
Nuclear repulsion energy	323.246793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3106	15.55
2	A'	3123	3101	9.36
3	A'	3115	3093	4.53
4	A'	3109	3088	3.00
5	A'	3099	3078	1.13
6	A'	1597	1586	1.25
7	A'	1590	1579	1.09
8	A'	1516	1506	156.19
9	A'	1452	1442	8.97
10	A'	1433	1423	54.53
11	A'	1365	1355	12.86
12	A'	1292	1283	7.09
13	A'	1159	1151	12.32
14	A'	1149	1141	0.85
15	A'	1081	1074	145.28
16	A'	1064	1057	10.65
17	A'	1011	1004	8.05
18	A'	993	986	1.70
19	A'	805	800	43.11
20	A'	663	659	6.15
21	A'	602	598	0.14
22	A'	430	427	1.52
23	A'	246	245	1.91
24	A"	989	982	0.20
25	A"	973	966	0.01
26	A"	937	930	3.31
27	A"	840	835	0.00
28	A"	759	753	43.92
29	A"	679	675	28.29
30	A"	453	450	1.95
31	A"	403	400	0.00
32	A"	230	229	0.24
33	A"	110	109	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.596
C2	-1.056	-0.327
C3	-0.765	-1.684
C4	0.571	-2.117
C5	1.620	-1.193
C6	1.333	0.172
N7	-0.187	2.033
O8	-1.353	2.406
H9	-2.079	0.053
H10	-1.571	-2.419
H11	0.791	-3.185
H12	2.653	-1.539
H13	2.117	0.930

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4022	2.4050	2.7716	2.4127	1.3992	1.4492	2.2599	2.1485	3.3997	3.8626	3.4054	2.1437
C2	1.4022		1.3888	2.4189	2.8124	2.4409	2.5146	2.7488	1.0907	2.1549	3.4033	3.9026	3.4135
C3	2.4050	1.3888		1.4038	2.4346	2.8012	3.7620	4.1326	2.1783	1.0909	2.1615	3.4213	3.8916
C4	2.7716	2.4189	1.4038		1.3977	2.4118	4.2179	4.9147	3.4244	2.1634	1.0909	2.1612	3.4169
C5	2.4127	2.8124	2.4346	1.3977		1.3938	3.6968	4.6674	3.9025	3.4185	2.1578	1.0903	2.1805
C6	1.3992	2.4409	2.8012	2.4118	1.3938		2.4031	3.4940	3.4142	3.8921	3.4001	2.1605	1.0911
N7	1.4492	2.5146	3.7620	4.2179	3.6968	2.4031		1.2243	2.7387	4.6623	5.3086	4.5632	2.5543
O8	2.2599	2.7488	4.1326	4.9147	4.6674	3.4940	1.2243		2.4627	4.8301	5.9880	5.6224	3.7709
H9	2.1485	1.0907	2.1783	3.4244	3.9025	3.4142	2.7387	2.4627		2.5235	4.3266	4.9927	4.2870
H10	3.3997	2.1549	1.0909	2.1634	3.4185	3.8921	4.6623	4.8301	2.5235		2.4834	4.3155	4.9825
H11	3.8626	3.4033	2.1615	1.0909	2.1578	3.4001	5.3086	5.9880	4.3266	2.4834		2.4857	4.3238
H12	3.4054	3.9026	3.4213	2.1612	1.0903	2.1605	4.5632	5.6224	4.9927	4.3155	2.4857		2.5266
H13	2.1437	3.4135	3.8916	3.4169	2.1805	1.0911	2.5543	3.7709	4.2870	4.9825	4.3238	2.5266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.018	C1	C2	H9	118.512
C1	C6	C5	119.499	C1	C6	H13	118.293
C1	N7	O8	115.151	C2	C1	C6	121.224
C2	C1	N7	123.728	C2	C3	C4	120.036
C2	C3	H10	120.219	C3	C2	H9	122.471
C3	C4	C5	120.696	C3	C4	H11	119.568
C4	C3	H10	119.745	C4	C5	C6	119.527
C4	C5	H12	120.107	C5	C4	H11	119.735
C5	C6	H13	122.208	C6	C1	N7	115.048
C6	C5	H12	120.366

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBEPBE/cc-pVTZ

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	0.044
2	C	-0.092
3	C	-0.097
4	C	-0.075
5	C	-0.100
6	C	-0.071
7	N	0.043
8	O	-0.184
9	H	0.099
10	H	0.113
11	H	0.111
12	H	0.111
13	H	0.099

	x	y	z	Total
	1.124	-3.586	0.000	3.758
CHELPG
AIM
ESP

	x	y	z
x	13.531	-1.783	0.000
y	-1.783	16.583	0.000
z	0.000	0.000	5.643

<r²>	250.996
(<r²>)^1/2	15.843

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)