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	hartrees
Energy at 0K	-62.610220
Energy at 298.15K
HF Energy	-62.610220
Nuclear repulsion energy	161.044774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3117	10.02
2	A'	3192	3111	16.71
3	A'	3178	3097	21.19
4	A'	3168	3087	14.95
5	A'	3153	3073	0.91
6	A'	1618	1577	11.04
7	A'	1609	1568	5.08
8	A'	1500	1462	16.50
9	A'	1477	1440	20.13
10	A'	1417	1381	160.61
11	A'	1363	1328	20.95
12	A'	1338	1304	14.49
13	A'	1203	1173	8.15
14	A'	1192	1161	1.08
15	A'	1139	1110	151.79
16	A'	1091	1064	5.85
17	A'	1027	1001	5.96
18	A'	1001	976	1.98
19	A'	814	793	23.46
20	A'	662	645	16.76
21	A'	621	606	0.18
22	A'	444	432	0.20
23	A'	249	243	2.51
24	A"	1048	1022	0.78
25	A"	1037	1011	0.01
26	A"	999	974	4.99
27	A"	896	873	0.01
28	A"	807	786	70.65
29	A"	698	680	30.31
30	A"	489	477	2.63
31	A"	424	413	0.00
32	A"	256	249	0.35
33	A"	123	120	0.24

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.064	-0.338
C3	-0.759	-1.712
C4	0.597	-2.139
C5	1.652	-1.196
C6	1.353	0.184
N7	-0.195	2.049
O8	-1.413	2.433
H9	-2.089	0.022
H10	-1.559	-2.447
H11	0.825	-3.203
H12	2.686	-1.531
H13	2.132	0.942

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4203	2.4348	2.8056	2.4413	1.4165	1.4601	2.3132	2.1679	3.4249	3.8934	3.4297	2.1588
C2	1.4203		1.4070	2.4501	2.8483	2.4736	2.5409	2.7936	1.0857	2.1664	3.4315	3.9352	3.4432
C3	2.4348	1.4070		1.4212	2.4650	2.8378	3.8027	4.1964	2.1849	1.0874	2.1750	3.4489	3.9238
C4	2.8056	2.4501	1.4212		1.4156	2.4433	4.2625	4.9950	3.4470	2.1777	1.0879	2.1756	3.4426
C5	2.4413	2.8483	2.4650	1.4156		1.4113	3.7332	4.7501	3.9336	3.4463	2.1713	1.0869	2.1908
C6	1.4165	2.4736	2.8378	2.4433	1.4113		2.4238	3.5657	3.4459	3.9251	3.4280	2.1717	1.0867
N7	1.4601	2.5409	3.8027	4.2625	3.7332	2.4238		1.2778	2.7746	4.6990	5.3501	4.5950	2.5764
O8	2.3132	2.7936	4.1964	4.9950	4.7501	3.5657	1.2778		2.5045	4.8830	6.0645	5.7025	3.8460
H9	2.1679	1.0857	2.1849	3.4470	3.9336	3.4459	2.7746	2.5045		2.5253	4.3459	5.0205	4.3198
H10	3.4249	2.1664	1.0874	2.1777	3.4463	3.9251	4.6990	4.8830	2.5253		2.5006	4.3425	5.0112
H11	3.8934	3.4315	2.1750	1.0879	2.1713	3.4280	5.3501	6.0645	4.3459	2.5006		2.5017	4.3464
H12	3.4297	3.9352	3.4489	2.1756	1.0869	2.1717	4.5950	5.7025	5.0205	4.3425	2.5017		2.5345
H13	2.1588	3.4432	3.9238	3.4426	2.1908	1.0867	2.5764	3.8460	4.3198	5.0112	4.3464	2.5345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.900	C1	C2	H9	119.176
C1	C6	C5	119.380	C1	C6	H13	118.586
C1	N7	O8	115.161	C2	C1	C6	121.371
C2	C1	N7	123.800	C2	C3	C4	120.073
C2	C3	H10	120.031	C3	C2	H9	121.924
C3	C4	C5	120.672	C3	C4	H11	119.605
C4	C3	H10	119.896	C4	C5	C6	119.604
C4	C5	H12	120.200	C5	C4	H11	119.723
C5	C6	H13	122.033	C6	C1	N7	114.829
C6	C5	H12	120.197

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B3LYP/CEP-121G

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	-0.191
2	C	-0.144
3	C	-0.086
4	C	-0.174
5	C	-0.098
6	C	-0.167
7	N	0.209
8	O	-0.212
9	H	0.187
10	H	0.170
11	H	0.164
12	H	0.171
13	H	0.170

	x	y	z	Total
	1.473	-4.340	0.000	4.583
CHELPG
AIM
ESP

	x	y	z
x	13.285	-2.097	0.000
y	-2.097	16.049	0.000
z	0.000	0.000	4.963

<r²>	201.070
(<r²>)^1/2	14.180

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)