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	hartrees
Energy at 0K	-359.393335
Energy at 298.15K
HF Energy	-359.393335
Nuclear repulsion energy	326.587730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3385	3083	2.74	85.30	0.16	0.28
2	A'	3369	3068	8.71	181.87	0.11	0.20
3	A'	3359	3058	12.70	51.12	0.32	0.48
4	A'	3350	3050	7.92	96.65	0.72	0.84
5	A'	3336	3038	0.37	43.22	0.75	0.86
6	A'	1907	1736	203.85	102.81	0.32	0.49
7	A'	1783	1624	2.45	45.51	0.53	0.70
8	A'	1769	1611	51.95	101.90	0.55	0.71
9	A'	1626	1481	0.51	5.92	0.44	0.61
10	A'	1593	1451	16.20	2.54	0.54	0.70
11	A'	1435	1307	6.81	1.12	0.39	0.56
12	A'	1348	1227	15.36	0.98	0.57	0.72
13	A'	1291	1176	38.13	41.46	0.23	0.38
14	A'	1245	1133	54.10	41.74	0.15	0.26
15	A'	1222	1112	22.24	12.64	0.73	0.85
16	A'	1160	1056	1.05	0.90	0.69	0.82
17	A'	1106	1007	2.06	14.14	0.03	0.07
18	A'	1078	982	0.76	44.79	0.03	0.07
19	A'	897	817	23.11	9.40	0.17	0.29
20	A'	725	660	15.43	4.59	0.12	0.21
21	A'	666	606	0.07	5.77	0.75	0.85
22	A'	481	438	0.22	3.05	0.12	0.22
23	A'	280	255	2.28	2.18	0.41	0.59
24	A"	1096	998	0.00	0.01	0.75	0.86
25	A"	1092	994	0.02	0.23	0.75	0.86
26	A"	1047	954	5.21	0.12	0.75	0.86
27	A"	939	855	0.03	1.26	0.75	0.86
28	A"	839	764	77.81	2.06	0.75	0.86
29	A"	734	669	24.43	0.08	0.75	0.86
30	A"	516	470	4.36	0.31	0.75	0.86
31	A"	455	415	0.01	0.00	0.75	0.86
32	A"	273	249	0.04	1.58	0.75	0.86
33	A"	111	102	0.21	0.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.055	-0.316
C3	-0.770	-1.668
C4	0.555	-2.106
C5	1.598	-1.193
C6	1.318	0.169
N7	-0.185	2.020
O8	-1.303	2.390
H9	-2.072	0.042
H10	-1.575	-2.389
H11	0.768	-3.165
H12	2.622	-1.537
H13	2.108	0.905

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3936	2.3909	2.7573	2.3985	1.3852	1.4371	2.2182	2.1441	3.3740	3.8379	3.3792	2.1304
C2	1.3936		1.3823	2.4074	2.7946	2.4217	2.4924	2.7170	1.0779	2.1375	3.3826	3.8743	3.3900
C3	2.3909	1.3823		1.3954	2.4157	2.7811	3.7346	4.0931	2.1494	1.0801	2.1461	3.3948	3.8606
C4	2.7573	2.4074	1.3954		1.3862	2.3990	4.1918	4.8646	3.3930	2.1483	1.0806	2.1441	3.3875
C5	2.3985	2.7946	2.4157	1.3862		1.3904	3.6753	4.6109	3.8724	3.3909	2.1397	1.0798	2.1591
C6	1.3852	2.4217	2.7811	2.3990	1.3904		2.3850	3.4360	3.3919	3.8611	3.3789	2.1468	1.0798
N7	1.4371	2.4924	3.7346	4.1918	3.6753	2.3850		1.1777	2.7331	4.6229	5.2723	4.5313	2.5500
O8	2.2182	2.7170	4.0931	4.8646	4.6109	3.4360	1.1777		2.4700	4.7865	5.9287	5.5523	3.7206
H9	2.1441	1.0779	2.1494	3.3930	3.8724	3.3919	2.7331	2.4700		2.4815	4.2837	4.9521	4.2675
H10	3.3740	2.1375	1.0801	2.1483	3.3909	3.8611	4.6229	4.7865	2.4815		2.4677	4.2825	4.9406
H11	3.8379	3.3826	2.1461	1.0806	2.1397	3.3789	5.2723	5.9287	4.2837	2.4677		2.4680	4.2850
H12	3.3792	3.8743	3.3948	2.1441	1.0798	2.1468	4.5313	5.5523	4.9521	4.2825	2.4680		2.4950
H13	2.1304	3.3900	3.8606	3.3875	2.1591	1.0798	2.5500	3.7206	4.2675	4.9406	4.2850	2.4950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.923	C1	C2	H9	119.799
C1	C6	C5	119.567	C1	C6	H13	119.083
C1	N7	O8	115.706	C2	C1	C6	121.263
C2	C1	N7	123.396	C2	C3	C4	120.153
C2	C3	H10	119.968	C3	C2	H9	121.279
C3	C4	C5	120.561	C3	C4	H11	119.629
C4	C3	H10	119.879	C4	C5	C6	119.534
C4	C5	H12	120.290	C5	C4	H11	119.810
C5	C6	H13	121.350	C6	C1	N7	115.342
C6	C5	H12	120.176

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/aug-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	0.669
2	C	0.463
3	C	0.546
4	C	0.403
5	C	0.680
6	C	0.332
7	N	-0.281
8	O	-0.610
9	H	-0.438
10	H	-0.444
11	H	-0.438
12	H	-0.423
13	H	-0.458

	x	y	z	Total
	1.106	-3.312	0.000	3.492
CHELPG
AIM
ESP

	x	y	z
x	13.103	-1.426	0.000
y	-1.426	15.027	0.000
z	0.000	0.000	7.102

<r²>	247.465
(<r²>)^1/2	15.731

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)