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	hartrees
Energy at 0K	-360.607786
Energy at 298.15K
HF Energy	-359.387719
Nuclear repulsion energy	322.039702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3240	4.62
2	A'	3231	3231	8.89
3	A'	3221	3221	8.79
4	A'	3213	3213	5.23
5	A'	3202	3202	0.23
6	A'	1666	1666	4.96
7	A'	1661	1661	1.99
8	A'	1610	1610	122.01
9	A'	1494	1494	3.84
10	A'	1475	1475	14.13
11	A'	1329	1329	13.67
12	A'	1319	1319	5.02
13	A'	1196	1196	22.85
14	A'	1169	1169	1.27
15	A'	1148	1148	79.35
16	A'	1092	1092	3.15
17	A'	1038	1038	2.53
18	A'	1002	1002	0.10
19	A'	827	827	30.78
20	A'	672	672	6.54
21	A'	611	611	0.03
22	A'	442	442	0.87
23	A'	257	257	1.69
24	A"	966	966	0.01
25	A"	947	947	0.86
26	A"	928	928	3.28
27	A"	856	856	0.02
28	A"	762	762	75.69
29	A"	630	630	9.14
30	A"	466	466	2.55
31	A"	409	409	0.01
32	A"	242	242	0.19
33	A"	96	96	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.599
C2	-1.063	-0.324
C3	-0.765	-1.692
C4	0.577	-2.127
C5	1.628	-1.196
C6	1.338	0.180
N7	-0.192	2.048
O8	-1.358	2.401
H9	-2.093	0.039
H10	-1.575	-2.427
H11	0.799	-3.198
H12	2.666	-1.538
H13	2.128	0.935

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4080	2.4154	2.7865	2.4234	1.4018	1.4616	2.2567	2.1668	3.4110	3.8799	3.4168	2.1546
C2	1.4080		1.4001	2.4378	2.8293	2.4533	2.5266	2.7410	1.0916	2.1642	3.4246	3.9221	3.4308
C3	2.4154	1.4001		1.4113	2.4445	2.8155	3.7835	4.1358	2.1811	1.0931	2.1715	3.4350	3.9080
C4	2.7865	2.4378	1.4113		1.4042	2.4292	4.2453	4.9246	3.4380	2.1726	1.0934	2.1705	3.4323
C5	2.4234	2.8293	2.4445	1.4042		1.4062	3.7198	4.6753	3.9207	3.4313	2.1667	1.0928	2.1885
C6	1.4018	2.4533	2.8155	2.4292	1.4062		2.4147	3.4932	3.4336	3.9086	3.4203	2.1715	1.0930
N7	1.4616	2.5266	3.7835	4.2453	3.7198	2.4147		1.2182	2.7658	4.6833	5.3385	4.5857	2.5739
O8	2.2567	2.7410	4.1358	4.9246	4.6753	3.4932	1.2182		2.4743	4.8328	6.0002	5.6313	3.7824
H9	2.1668	1.0916	2.1811	3.4380	3.9207	3.4336	2.7658	2.4743		2.5192	4.3403	5.0134	4.3154
H10	3.4110	2.1642	1.0931	2.1726	3.4313	3.9086	4.6833	4.8328	2.5192		2.4959	4.3330	5.0012
H11	3.8799	3.4246	2.1715	1.0934	2.1667	3.4203	5.3385	6.0002	4.3403	2.4959		2.4981	4.3409
H12	3.4168	3.9221	3.4350	2.1705	1.0928	2.1715	4.5857	5.6313	5.0134	4.3330	2.4981		2.5303
H13	2.1546	3.4308	3.9080	3.4323	2.1885	1.0930	2.5739	3.7824	4.3154	5.0012	4.3409	2.5303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.670	C1	C2	H9	119.655
C1	C6	C5	119.318	C1	C6	H13	118.934
C1	N7	O8	114.424	C2	C1	C6	121.650
C2	C1	N7	123.390	C2	C3	C4	120.244
C2	C3	H10	119.955	C3	C2	H9	121.675
C3	C4	C5	120.502	C3	C4	H11	119.676
C4	C3	H10	119.801	C4	C5	C6	119.615
C4	C5	H12	120.228	C5	C4	H11	119.822
C5	C6	H13	121.748	C6	C1	N7	114.959
C6	C5	H12	120.156

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CCSD=FULL/aug-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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All results from a given calculation for C6H5NO (nitrosobenzene)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)