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	hartrees
Energy at 0K	-359.560521
Energy at 298.15K
HF Energy	-359.560521
Nuclear repulsion energy	325.074714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3107	6.26
2	A'	3132	3097	6.38
3	A'	3124	3089	0.88
4	A'	3121	3086	0.87
5	A'	3112	3078	1.77
6	A'	1654	1636	10.73
7	A'	1642	1624	2.64
8	A'	1585	1568	174.46
9	A'	1456	1440	3.73
10	A'	1448	1432	20.41
11	A'	1442	1426	22.11
12	A'	1255	1242	5.57
13	A'	1173	1160	94.49
14	A'	1125	1113	0.78
15	A'	1095	1083	44.66
16	A'	1041	1029	13.92
17	A'	1011	1000	15.32
18	A'	992	981	0.83
19	A'	834	825	22.38
20	A'	670	662	6.46
21	A'	598	592	0.06
22	A'	441	436	0.24
23	A'	252	249	2.76
24	A"	993	982	0.31
25	A"	975	964	0.02
26	A"	940	930	2.80
27	A"	844	835	0.00
28	A"	764	756	34.22
29	A"	683	675	27.19
30	A"	463	458	1.91
31	A"	406	402	0.01
32	A"	242	239	0.14
33	A"	123	121	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.600
C2	-1.043	-0.327
C3	-0.742	-1.678
C4	0.595	-2.092
C5	1.633	-1.161
C6	1.333	0.196
N7	-0.219	2.010
O8	-1.390	2.341
H9	-2.069	0.079
H10	-1.547	-2.429
H11	0.830	-3.168
H12	2.680	-1.501
H13	2.105	0.983

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3955	2.3953	2.7568	2.4013	1.3929	1.4274	2.2281	2.1339	3.4010	3.8585	3.4051	2.1392
C2	1.3955		1.3840	2.4084	2.8032	2.4332	2.4782	2.6905	1.1032	2.1614	3.4034	3.9039	3.4096
C3	2.3953	1.3840		1.3998	2.4303	2.7956	3.7248	4.0708	2.2016	1.1015	2.1662	3.4263	3.8963
C4	2.7568	2.4084	1.3998		1.3942	2.4038	4.1823	4.8573	3.4368	2.1692	1.1017	2.1668	3.4254
C5	2.4013	2.8032	2.4303	1.3942		1.3894	3.6724	4.6262	3.9042	3.4239	2.1622	1.1008	2.1951
C6	1.3929	2.4332	2.7956	2.4038	1.3894		2.3879	3.4666	3.4044	3.8970	3.4017	2.1663	1.1022
N7	1.4274	2.4782	3.7248	4.1823	3.6724	2.3879		1.2166	2.6746	4.6334	5.2838	4.5534	2.5408
O8	2.2281	2.6905	4.0708	4.8573	4.6262	3.4666	1.2166		2.3623	4.7724	5.9399	5.5969	3.7492
H9	2.1339	1.1032	2.2016	3.4368	3.9042	3.4044	2.6746	2.3623		2.5610	4.3530	5.0050	4.2708
H10	3.4010	2.1614	1.1015	2.1692	3.4239	3.8970	4.6334	4.7724	2.5610		2.4899	4.3281	4.9979
H11	3.8585	3.4034	2.1662	1.1017	2.1622	3.4017	5.2838	5.9399	4.3530	2.4899		2.4906	4.3427
H12	3.4051	3.9039	3.4263	2.1668	1.1008	2.1663	4.5534	5.5969	5.0050	4.3281	2.4906		2.5496
H13	2.1392	3.4096	3.8963	3.4254	2.1951	1.1022	2.5408	3.7492	4.2708	4.9979	4.3427	2.5496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.027	C1	C2	H9	116.821
C1	C6	C5	119.322	C1	C6	H13	117.567
C1	N7	O8	114.621	C2	C1	C6	121.531
C2	C1	N7	122.772	C2	C3	C4	119.798
C2	C3	H10	120.400	C3	C2	H9	124.152
C3	C4	C5	120.884	C3	C4	H11	119.509
C4	C3	H10	119.801	C4	C5	C6	119.438
C4	C5	H12	120.107	C5	C4	H11	119.607
C5	C6	H13	123.111	C6	C1	N7	115.697
C6	C5	H12	120.455

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: LSDA/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	-0.066
2	C	0.052
3	C	-0.001
4	C	-0.005
5	C	-0.000
6	C	0.040
7	N	-0.016
8	O	-0.148
9	H	0.022
10	H	0.034
11	H	0.034
12	H	0.033
13	H	0.022

	x	y	z	Total
	1.186	-3.423	0.000	3.623
CHELPG
AIM
ESP

	x	y	z
x	12.947	-1.680	0.000
y	-1.680	15.346	0.000
z	0.000	0.000	4.195

<r²>	247.334
(<r²>)^1/2	15.727

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)