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	hartrees
Energy at 0K	-361.153881
Energy at 298.15K
HF Energy	-361.153881
Nuclear repulsion energy	324.670139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3113	8.38
2	A'	3235	3111	4.31
3	A'	3225	3101	4.69
4	A'	3218	3094	4.01
5	A'	3207	3084	0.50
6	A'	1708	1643	62.67
7	A'	1678	1613	2.36
8	A'	1643	1579	140.60
9	A'	1506	1448	5.06
10	A'	1493	1435	21.37
11	A'	1414	1359	13.46
12	A'	1319	1268	5.87
13	A'	1201	1155	55.28
14	A'	1172	1127	1.06
15	A'	1142	1098	85.84
16	A'	1092	1050	8.46
17	A'	1045	1005	6.52
18	A'	1019	980	0.43
19	A'	845	813	30.82
20	A'	686	659	8.36
21	A'	619	595	0.04
22	A'	449	431	0.74
23	A'	258	248	2.35
24	A"	1029	990	0.20
25	A"	1015	976	0.01
26	A"	977	939	3.39
27	A"	876	842	0.00
28	A"	788	757	41.50
29	A"	704	677	25.16
30	A"	479	461	2.25
31	A"	421	404	0.00
32	A"	250	240	0.11
33	A"	119	114	0.12

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.052	-0.322
C3	-0.760	-1.678
C4	0.572	-2.108
C5	1.617	-1.185
C6	1.329	0.177
N7	-0.195	2.026
O8	-1.348	2.380
H9	-2.074	0.059
H10	-1.568	-2.413
H11	0.794	-3.177
H12	2.653	-1.528
H13	2.113	0.938

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3981	2.4012	2.7671	2.4077	1.3942	1.4399	2.2338	2.1434	3.3959	3.8593	3.4007	2.1396
C2	1.3981		1.3872	2.4137	2.8046	2.4323	2.4993	2.7185	1.0914	2.1536	3.4000	3.8960	3.4058
C3	2.4012	1.3872		1.4001	2.4283	2.7945	3.7472	4.1009	2.1783	1.0919	2.1596	3.4167	3.8857
C4	2.7671	2.4137	1.4001		1.3945	2.4075	4.2045	4.8819	3.4205	2.1622	1.0922	2.1601	3.4132
C5	2.4077	2.8046	2.4283	1.3945		1.3923	3.6867	4.6370	3.8952	3.4141	2.1560	1.0914	2.1794
C6	1.3942	2.4323	2.7945	2.4075	1.3923		2.3957	3.4669	3.4051	3.8863	3.3972	2.1594	1.0919
N7	1.4399	2.4993	3.7472	4.2045	3.6867	2.3957		1.2065	2.7202	4.6462	5.2965	4.5546	2.5515
O8	2.2338	2.7185	4.1009	4.8819	4.6370	3.4669	1.2065		2.4319	4.7979	5.9563	5.5935	3.7497
H9	2.1434	1.0914	2.1783	3.4205	3.8952	3.4051	2.7202	2.4319		2.5230	4.3247	4.9866	4.2781
H10	3.3959	2.1536	1.0919	2.1622	3.4141	3.8863	4.6462	4.7979	2.5230		2.4834	4.3131	4.9776
H11	3.8593	3.4000	2.1596	1.0922	2.1560	3.3972	5.2965	5.9563	4.3247	2.4834		2.4849	4.3212
H12	3.4007	3.8960	3.4167	2.1601	1.0914	2.1594	4.5546	5.5935	4.9866	4.3131	2.4849		2.5245
H13	2.1396	3.4058	3.8857	3.4132	2.1794	1.0919	2.5515	3.7497	4.2781	4.9776	4.3212	2.5245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.106	C1	C2	H9	118.336
C1	C6	C5	119.558	C1	C6	H13	118.266
C1	N7	O8	114.866	C2	C1	C6	121.169
C2	C1	N7	123.433	C2	C3	C4	119.986
C2	C3	H10	120.147	C3	C2	H9	122.558
C3	C4	C5	120.664	C3	C4	H11	119.601
C4	C3	H10	119.867	C4	C5	C6	119.517
C4	C5	H12	120.180	C5	C4	H11	119.735
C5	C6	H13	122.176	C6	C1	N7	115.398
C6	C5	H12	120.303

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: PBE1PBE/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	-0.036
2	C	0.065
3	C	0.008
4	C	0.014
5	C	0.008
6	C	0.059
7	N	-0.029
8	O	-0.178
9	H	0.018
10	H	0.019
11	H	0.019
12	H	0.018
13	H	0.014

	x	y	z	Total
	1.085	-3.287	0.000	3.462
CHELPG
AIM
ESP

	x	y	z
x	12.507	-1.594	0.000
y	-1.594	14.759	0.000
z	0.000	0.000	4.191

<r²>	248.566
(<r²>)^1/2	15.766

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)