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	hartrees
Energy at 0K	-361.176565
Energy at 298.15K
HF Energy	-361.176565
Nuclear repulsion energy	324.743322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3095	7.68
2	A'	3238	3092	6.74
3	A'	3229	3083	5.96
4	A'	3223	3077	4.90
5	A'	3212	3067	0.44
6	A'	1691	1614	49.26
7	A'	1667	1592	3.99
8	A'	1626	1553	193.89
9	A'	1512	1443	9.07
10	A'	1497	1429	26.58
11	A'	1406	1342	16.28
12	A'	1334	1274	6.74
13	A'	1211	1156	46.48
14	A'	1186	1133	1.47
15	A'	1151	1099	127.39
16	A'	1103	1053	5.75
17	A'	1046	999	6.09
18	A'	1019	973	0.84
19	A'	846	808	31.44
20	A'	685	654	10.86
21	A'	621	593	0.09
22	A'	452	432	0.69
23	A'	259	247	2.06
24	A"	1019	973	0.02
25	A"	1004	959	0.02
26	A"	961	918	4.38
27	A"	865	826	0.01
28	A"	775	740	73.56
29	A"	688	657	23.96
30	A"	470	449	2.95
31	A"	419	400	0.00
32	A"	250	239	0.24
33	A"	114	109	0.10

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.056	-0.320
C3	-0.765	-1.676
C4	0.566	-2.108
C5	1.613	-1.188
C6	1.330	0.175
N7	-0.185	2.019
O8	-1.340	2.390
H9	-2.076	0.052
H10	-1.570	-2.405
H11	0.784	-3.172
H12	2.643	-1.533
H13	2.114	0.926

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3992	2.3986	2.7644	2.4064	1.3952	1.4334	2.2381	2.1464	3.3884	3.8507	3.3943	2.1396
C2	1.3992		1.3865	2.4147	2.8072	2.4365	2.4959	2.7247	1.0855	2.1475	3.3947	3.8927	3.4065
C3	2.3986	1.3865		1.4003	2.4283	2.7950	3.7399	4.1060	2.1687	1.0860	2.1546	3.4111	3.8806
C4	2.7644	2.4147	1.4003		1.3940	2.4070	4.1950	4.8855	3.4132	2.1568	1.0863	2.1546	3.4059
C5	2.4064	2.8072	2.4283	1.3940		1.3917	3.6767	4.6395	3.8922	3.4081	2.1507	1.0855	2.1720
C6	1.3952	2.4365	2.7950	2.4070	1.3917		2.3866	3.4693	3.4077	3.8810	3.3911	2.1538	1.0862
N7	1.4334	2.4959	3.7399	4.1950	3.6767	2.3866		1.2134	2.7281	4.6358	5.2811	4.5399	2.5462
O8	2.2381	2.7247	4.1060	4.8855	4.6395	3.4693	1.2134		2.4505	4.8005	5.9543	5.5903	3.7523
H9	2.1464	1.0855	2.1687	3.4132	3.8922	3.4077	2.7281	2.4505		2.5091	4.3105	4.9777	4.2803
H10	3.3884	2.1475	1.0860	2.1568	3.4081	3.8810	4.6358	4.8005	2.5091		2.4761	4.3020	4.9666
H11	3.8507	3.3947	2.1546	1.0863	2.1507	3.3911	5.2811	5.9543	4.3105	2.4761		2.4783	4.3084
H12	3.3943	3.8927	3.4111	2.1546	1.0855	2.1538	4.5399	5.5903	4.9777	4.3020	2.4783		2.5143
H13	2.1396	3.4065	3.8806	3.4059	2.1720	1.0862	2.5462	3.7523	4.2803	4.9666	4.3084	2.5143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.871	C1	C2	H9	118.960
C1	C6	C5	119.417	C1	C6	H13	118.613
C1	N7	O8	115.221	C2	C1	C6	121.371
C2	C1	N7	123.558	C2	C3	C4	120.103
C2	C3	H10	120.096	C3	C2	H9	122.169
C3	C4	C5	120.689	C3	C4	H11	119.572
C4	C3	H10	119.801	C4	C5	C6	119.549
C4	C5	H12	120.166	C5	C4	H11	119.739
C5	C6	H13	121.970	C6	C1	N7	115.072
C6	C5	H12	120.285

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.637
2	C	0.470
3	C	-0.351
4	C	-0.020
5	C	-0.213
6	C	0.066
7	N	-0.189
8	O	0.002
9	H	0.186
10	H	0.168
11	H	0.166
12	H	0.168
13	H	0.181

	x	y	z	Total
	1.189	-3.797	0.000	3.979
CHELPG
AIM
ESP

	x	y	z
x	13.351	-1.761	0.000
y	-1.761	16.212	0.000
z	0.000	0.000	6.391

<r²>	248.972
(<r²>)^1/2	15.779

All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)