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	hartrees
Energy at 0K	-359.980869
Energy at 298.15K
HF Energy	-359.185800
Nuclear repulsion energy	319.778357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3063	6.87
2	A'	3184	3055	14.12
3	A'	3173	3044	16.14
4	A'	3163	3035	8.91
5	A'	3151	3024	0.38
6	A'	1654	1587	1.72
7	A'	1646	1579	4.18
8	A'	1538	1476	14.13
9	A'	1522	1461	8.88
10	A'	1494	1434	27.65
11	A'	1371	1315	4.34
12	A'	1307	1254	10.02
13	A'	1227	1177	1.82
14	A'	1212	1163	1.56
15	A'	1172	1125	60.73
16	A'	1115	1070	2.11
17	A'	1052	1009	4.25
18	A'	1026	985	0.71
19	A'	821	788	23.08
20	A'	685	657	8.26
21	A'	638	612	0.03
22	A'	451	433	0.28
23	A'	261	251	2.16
24	A"	901	865	0.04
25	A"	891	855	0.86
26	A"	869	834	1.50
27	A"	828	794	0.00
28	A"	729	699	101.18
29	A"	552	529	0.03
30	A"	454	436	1.52
31	A"	401	385	0.00
32	A"	236	227	0.62
33	A"	99	95	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.062	-0.333
C3	-0.758	-1.707
C4	0.590	-2.140
C5	1.640	-1.197
C6	1.344	0.183
N7	-0.194	2.056
O8	-1.392	2.426
H9	-2.095	0.021
H10	-1.566	-2.443
H11	0.817	-3.209
H12	2.679	-1.533
H13	2.133	0.939

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4124	2.4262	2.8006	2.4312	1.4069	1.4703	2.2977	2.1728	3.4203	3.8937	3.4237	2.1601
C2	1.4124		1.4069	2.4481	2.8365	2.4608	2.5415	2.7789	1.0918	2.1690	3.4355	3.9292	3.4390
C3	2.4262	1.4069		1.4159	2.4513	2.8264	3.8043	4.1812	2.1844	1.0930	2.1767	3.4417	3.9190
C4	2.8006	2.4481	1.4159		1.4109	2.4417	4.2678	4.9775	3.4462	2.1773	1.0932	2.1755	3.4438
C5	2.4312	2.8365	2.4513	1.4109		1.4108	3.7336	4.7241	3.9281	3.4394	2.1737	1.0927	2.1923
C6	1.4069	2.4608	2.8264	2.4417	1.4108		2.4234	3.5383	3.4428	3.9194	3.4323	2.1742	1.0930
N7	1.4703	2.5415	3.8043	4.2678	3.7336	2.4234		1.2542	2.7846	4.7029	5.3607	4.5972	2.5806
O8	2.2977	2.7789	4.1812	4.9775	4.7241	3.5383	1.2542		2.5059	4.8719	6.0527	5.6792	3.8257
H9	2.1728	1.0918	2.1844	3.4462	3.9281	3.4428	2.7846	2.5059		2.5196	4.3488	5.0208	4.3264
H10	3.4203	2.1690	1.0930	2.1773	3.4394	3.9194	4.7029	4.8719	2.5196		2.5035	4.3418	5.0120
H11	3.8937	3.4355	2.1767	1.0932	2.1737	3.4323	5.3607	6.0527	4.3488	2.5035		2.5051	4.3518
H12	3.4237	3.9292	3.4417	2.1755	1.0927	2.1742	4.5972	5.6792	5.0208	4.3418	2.5051		2.5321
H13	2.1601	3.4390	3.9190	3.4438	2.1923	1.0930	2.5806	3.8257	4.3264	5.0120	4.3518	2.5321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.763	C1	C2	H9	119.838
C1	C6	C5	119.266	C1	C6	H13	119.023
C1	N7	O8	114.758	C2	C1	C6	121.584
C2	C1	N7	123.674	C2	C3	C4	120.287
C2	C3	H10	119.844	C3	C2	H9	121.399
C3	C4	C5	120.264	C3	C4	H11	119.802
C4	C3	H10	119.868	C4	C5	C6	119.836
C4	C5	H12	120.140	C5	C4	H11	119.934
C5	C6	H13	121.711	C6	C1	N7	114.743
C6	C5	H12	120.024

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCD/6-31G

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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)