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	hartrees
Energy at 0K	-360.556196
Energy at 298.15K
HF Energy	-359.384088
Nuclear repulsion energy	321.446949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3105	7.70
2	A'	3234	3102	5.12
3	A'	3224	3092	4.57
4	A'	3217	3085	3.79
5	A'	3207	3075	0.26
6	A'	1631	1564	1.03
7	A'	1622	1555	6.25
8	A'	1494	1433	14.69
9	A'	1491	1430	12.31
10	A'	1457	1398	10.45
11	A'	1439	1380	67.04
12	A'	1300	1247	6.18
13	A'	1193	1144	47.70
14	A'	1168	1120	0.49
15	A'	1143	1096	81.08
16	A'	1084	1040	4.20
17	A'	1028	986	4.95
18	A'	993	953	0.89
19	A'	824	790	31.79
20	A'	666	639	5.16
21	A'	602	578	0.03
22	A'	439	421	1.01
23	A'	254	243	1.51
24	A"	950	911	0.01
25	A"	932	893	0.19
26	A"	913	876	3.99
27	A"	844	809	0.04
28	A"	752	722	81.24
29	A"	622	597	6.51
30	A"	459	441	2.73
31	A"	403	387	0.00
32	A"	239	229	0.36
33	A"	94	90	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.067	-0.320
C3	-0.770	-1.690
C4	0.572	-2.130
C5	1.627	-1.199
C6	1.342	0.178
N7	-0.177	2.041
O8	-1.362	2.407
H9	-2.097	0.048
H10	-1.581	-2.424
H11	0.792	-3.202
H12	2.665	-1.545
H13	2.132	0.934

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4102	2.4179	2.7911	2.4268	1.4075	1.4508	2.2614	2.1686	3.4142	3.8851	3.4218	2.1582
C2	1.4102		1.4023	2.4423	2.8345	2.4606	2.5236	2.7429	1.0929	2.1662	3.4297	3.9280	3.4369
C3	2.4179	1.4023		1.4124	2.4475	2.8200	3.7787	4.1400	2.1864	1.0939	2.1736	3.4378	3.9134
C4	2.7911	2.4423	1.4124		1.4078	2.4332	4.2385	4.9322	3.4445	2.1733	1.0940	2.1728	3.4390
C5	2.4268	2.8345	2.4475	1.4078		1.4057	3.7088	4.6835	3.9271	3.4349	2.1706	1.0935	2.1920
C6	1.4075	2.4606	2.8200	2.4332	1.4057		2.4046	3.5043	3.4413	3.9139	3.4243	2.1720	1.0939
N7	1.4508	2.5236	3.7787	4.2385	3.7088	2.4046		1.2394	2.7675	4.6813	5.3322	4.5761	2.5614
O8	2.2614	2.7429	4.1400	4.9322	4.6835	3.5043	1.2394		2.4713	4.8364	6.0082	5.6419	3.7916
H9	2.1686	1.0929	2.1864	3.4445	3.9271	3.4413	2.7675	2.4713		2.5251	4.3478	5.0206	4.3210
H10	3.4142	2.1662	1.0939	2.1733	3.4349	3.9139	4.6813	4.8364	2.5251		2.4974	4.3360	5.0073
H11	3.8851	3.4297	2.1736	1.0940	2.1706	3.4243	5.3322	6.0082	4.3478	2.4974		2.5003	4.3481
H12	3.4218	3.9280	3.4378	2.1728	1.0935	2.1720	4.5761	5.6419	5.0206	4.3360	2.5003		2.5361
H13	2.1582	3.4369	3.9134	3.4390	2.1920	1.0939	2.5614	3.7916	4.3210	5.0073	4.3481	2.5361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.564	C1	C2	H9	119.539
C1	C6	C5	119.225	C1	C6	H13	118.725
C1	N7	O8	114.181	C2	C1	C6	121.676
C2	C1	N7	123.782	C2	C3	C4	120.384
C2	C3	H10	119.895	C3	C2	H9	121.897
C3	C4	C5	120.422	C3	C4	H11	119.738
C4	C3	H10	119.721	C4	C5	C6	119.729
C4	C5	H12	120.086	C5	C4	H11	119.840
C5	C6	H13	122.050	C6	C1	N7	114.542
C6	C5	H12	120.184

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2/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: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)