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	hartrees
Energy at 0K	-361.411029
Energy at 298.15K
HF Energy	-360.924598
Nuclear repulsion energy	325.277480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3089	5.88
2	A'	3226	3084	7.59
3	A'	3215	3073	6.56
4	A'	3208	3066	5.65
5	A'	3195	3054	0.42
6	A'	1646	1574	1.72
7	A'	1643	1571	1.19
8	A'	1550	1481	97.43
9	A'	1507	1441	13.57
10	A'	1483	1418	69.53
11	A'	1387	1325	14.41
12	A'	1346	1287	8.86
13	A'	1207	1154	16.39
14	A'	1192	1140	1.12
15	A'	1140	1090	133.81
16	A'	1102	1053	4.96
17	A'	1043	997	5.78
18	A'	1023	978	1.57
19	A'	835	798	36.01
20	A'	682	652	9.33
21	A'	625	597	0.08
22	A'	449	429	1.13
23	A'	260	248	1.94
24	A"	1031	985	0.26
25	A"	1018	973	0.00
26	A"	980	937	4.25
27	A"	879	840	0.00
28	A"	793	758	52.13
29	A"	709	678	26.60
30	A"	481	460	2.64
31	A"	424	406	0.00
32	A"	250	239	0.20
33	A"	110	105	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.594
C2	-1.050	-0.324
C3	-0.757	-1.675
C4	0.572	-2.104
C5	1.612	-1.183
C6	1.325	0.175
N7	-0.189	2.020
O8	-1.350	2.386
H9	-2.064	0.042
H10	-1.555	-2.402
H11	0.791	-3.161
H12	2.636	-1.523
H13	2.103	0.923

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3939	2.3919	2.7578	2.3995	1.3898	1.4385	2.2445	2.1361	3.3748	3.8372	3.3806	2.1285
C2	1.3939		1.3830	2.4080	2.7973	2.4264	2.4962	2.7268	1.0782	2.1385	3.3821	3.8760	3.3899
C3	2.3919	1.3830		1.3960	2.4199	2.7853	3.7383	4.1050	2.1583	1.0791	2.1455	3.3966	3.8638
C4	2.7578	2.4080	1.3960		1.3899	2.4004	4.1936	4.8848	3.3989	2.1473	1.0794	2.1452	3.3925
C5	2.3995	2.7973	2.4199	1.3899		1.3881	3.6750	4.6391	3.8750	3.3937	2.1417	1.0787	2.1625
C6	1.3898	2.4264	2.7853	2.4004	1.3881		2.3870	3.4714	3.3915	3.8643	3.3784	2.1448	1.0792
N7	1.4385	2.4962	3.7383	4.1936	3.6750	2.3870		1.2175	2.7245	4.6273	5.2727	4.5313	2.5413
O8	2.2445	2.7268	4.1050	4.8848	4.6391	3.4714	1.2175		2.4503	4.7924	5.9465	5.5834	3.7506
H9	2.1361	1.0782	2.1583	3.3989	3.8750	3.3915	2.7245	2.4503		2.4962	4.2908	4.9537	4.2586
H10	3.3748	2.1385	1.0791	2.1473	3.3937	3.8643	4.6273	4.7924	2.4962		2.4659	4.2825	4.9429
H11	3.8372	3.3821	2.1455	1.0794	2.1417	3.3784	5.2727	5.9465	4.2908	2.4659		2.4679	4.2896
H12	3.3806	3.8760	3.3966	2.1452	1.0787	2.1448	4.5313	5.5834	4.9537	4.2825	2.4679		2.5029
H13	2.1285	3.3899	3.8638	3.3925	2.1625	1.0792	2.5413	3.7506	4.2586	4.9429	4.2896	2.5029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.937	C1	C2	H9	119.006
C1	C6	C5	119.486	C1	C6	H13	118.569
C1	N7	O8	115.102	C2	C1	C6	121.303
C2	C1	N7	123.587	C2	C3	C4	120.112
C2	C3	H10	120.081	C3	C2	H9	122.057
C3	C4	C5	120.601	C3	C4	H11	119.622
C4	C3	H10	119.807	C4	C5	C6	119.561
C4	C5	H12	120.161	C5	C4	H11	119.777
C5	C6	H13	121.945	C6	C1	N7	115.110
C6	C5	H12	120.277

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)