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	hartrees
Energy at 0K	-359.380374
Energy at 298.15K
HF Energy	-359.380374
Nuclear repulsion energy	327.796614

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'	3380	3061	2.72	82.86	0.17	0.30
2	A'	3363	3046	11.03	174.64	0.12	0.21
3	A'	3352	3035	18.31	53.81	0.28	0.43
4	A'	3343	3027	10.21	101.10	0.72	0.84
5	A'	3329	3014	0.73	48.01	0.75	0.86
6	A'	1922	1740	180.41	80.93	0.28	0.43
7	A'	1785	1616	2.12	36.00	0.48	0.65
8	A'	1770	1603	45.16	73.61	0.50	0.67
9	A'	1639	1484	1.13	4.43	0.32	0.48
10	A'	1607	1455	16.97	2.28	0.50	0.66
11	A'	1449	1312	6.79	1.06	0.42	0.59
12	A'	1336	1210	10.01	0.15	0.39	0.56
13	A'	1295	1173	25.59	26.85	0.32	0.49
14	A'	1250	1132	57.29	36.13	0.16	0.28
15	A'	1219	1104	21.02	12.63	0.74	0.85
16	A'	1163	1053	1.11	0.86	0.69	0.82
17	A'	1110	1005	1.23	7.07	0.09	0.17
18	A'	1084	981	1.09	29.96	0.09	0.16
19	A'	898	813	20.73	6.69	0.31	0.48
20	A'	728	660	14.48	3.74	0.15	0.26
21	A'	667	604	0.04	6.04	0.75	0.86
22	A'	482	437	0.22	2.63	0.27	0.43
23	A'	282	255	2.52	2.09	0.45	0.62
24	A"	1124	1018	0.20	0.46	0.75	0.86
25	A"	1103	999	0.02	0.02	0.75	0.86
26	A"	1071	970	4.62	1.25	0.75	0.86
27	A"	961	870	0.00	1.96	0.75	0.86
28	A"	861	779	52.89	0.02	0.75	0.86
29	A"	761	689	20.98	0.38	0.75	0.86
30	A"	527	478	1.73	0.24	0.75	0.86
31	A"	461	418	0.02	0.02	0.75	0.86
32	A"	277	251	0.18	2.92	0.75	0.86
33	A"	114	104	0.28	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.592
C2	-1.049	-0.317
C3	-0.763	-1.664
C4	0.557	-2.097
C5	1.595	-1.186
C6	1.313	0.169
N7	-0.190	2.015
O8	-1.306	2.378
H9	-2.060	0.041
H10	-1.563	-2.383
H11	0.771	-3.151
H12	2.615	-1.526
H13	2.097	0.905

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3881	2.3820	2.7462	2.3890	1.3796	1.4353	2.2123	2.1321	3.3605	3.8216	3.3650	2.1197
C2	1.3881		1.3766	2.3968	2.7828	2.4113	2.4852	2.7074	1.0728	2.1285	3.3673	3.8574	3.3742
C3	2.3820	1.3766		1.3896	2.4065	2.7701	3.7234	4.0782	2.1421	1.0749	2.1364	3.3808	3.8444
C4	2.7462	2.3968	1.3896		1.3809	2.3888	4.1790	4.8470	3.3792	2.1391	1.0755	2.1351	3.3734
C5	2.3890	2.7828	2.4065	1.3809		1.3843	3.6652	4.5955	3.8554	3.3770	2.1306	1.0746	2.1502
C6	1.3796	2.4113	2.7701	2.3888	1.3843		2.3804	3.4262	3.3753	3.8449	3.3640	2.1371	1.0747
N7	1.4353	2.4852	3.7234	4.1790	3.6652	2.3804		1.1735	2.7186	4.6069	5.2543	4.5171	2.5419
O8	2.2123	2.7074	4.0782	4.8470	4.5955	3.4262	1.1735		2.4551	4.7675	5.9059	5.5328	3.7078
H9	2.1321	1.0728	2.1421	3.3792	3.8554	3.3753	2.7186	2.4551		2.4744	4.2663	4.9300	4.2450
H10	3.3605	2.1285	1.0749	2.1391	3.3770	3.8449	4.6069	4.7675	2.4744		2.4567	4.2642	4.9192
H11	3.8216	3.3673	2.1364	1.0755	2.1306	3.3640	5.2543	5.9059	4.2663	2.4567		2.4575	4.2668
H12	3.3650	3.8574	3.3808	2.1351	1.0746	2.1371	4.5171	5.5328	4.9300	4.2642	2.4575		2.4854
H13	2.1197	3.3742	3.8444	3.3734	2.1502	1.0747	2.5419	3.7078	4.2450	4.9192	4.2668	2.4854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.987	C1	C2	H9	119.535
C1	C6	C5	119.611	C1	C6	H13	118.945
C1	N7	O8	115.628	C2	C1	C6	121.203
C2	C1	N7	123.329	C2	C3	C4	120.095
C2	C3	H10	120.005	C3	C2	H9	121.477
C3	C4	C5	120.598	C3	C4	H11	119.603
C4	C3	H10	119.900	C4	C5	C6	119.507
C4	C5	H12	120.299	C5	C4	H11	119.799
C5	C6	H13	121.444	C6	C1	N7	115.468
C6	C5	H12	120.194

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HF/6-31G(2df,p)

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	0.220
2	C	-0.188
3	C	-0.149
4	C	-0.134
5	C	-0.155
6	C	-0.167
7	N	0.072
8	O	-0.334
9	H	0.186
10	H	0.158
11	H	0.160
12	H	0.158
13	H	0.174

	x	y	z	Total
	1.087	-3.198	0.000	3.378
CHELPG
AIM
ESP

	x	y	z
x	11.754	-1.358	0.000
y	-1.358	13.463	0.000
z	0.000	0.000	4.616

<r²>	245.122
(<r²>)^1/2	15.656

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)