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	hartrees
Energy at 0K	-360.857721
Energy at 298.15K
HF Energy	-359.466504
Nuclear repulsion energy	324.458322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3083	7.93
2	A'	3231	3079	2.51
3	A'	3221	3069	2.82
4	A'	3214	3063	3.50
5	A'	3203	3052	0.29
6	A'	1638	1561	1.08
7	A'	1629	1552	5.67
8	A'	1512	1440	17.37
9	A'	1487	1417	1.17
10	A'	1475	1406	10.47
11	A'	1449	1380	75.49
12	A'	1319	1257	7.45
13	A'	1200	1144	41.61
14	A'	1174	1119	0.67
15	A'	1147	1093	85.38
16	A'	1091	1040	4.11
17	A'	1035	986	6.44
18	A'	1011	964	1.49
19	A'	833	793	31.84
20	A'	672	641	5.82
21	A'	610	581	0.02
22	A'	444	423	0.91
23	A'	258	246	1.55
24	A"	971	925	0.02
25	A"	946	901	0.73
26	A"	923	879	3.38
27	A"	852	811	0.03
28	A"	760	724	81.20
29	A"	576	548	3.47
30	A"	449	428	2.01
31	A"	397	379	0.00
32	A"	240	229	0.42
33	A"	92	88	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.055	-0.320
C3	-0.758	-1.677
C4	0.572	-2.109
C5	1.616	-1.184
C6	1.330	0.178
N7	-0.183	2.023
O8	-1.358	2.383
H9	-2.073	0.044
H10	-1.559	-2.405
H11	0.792	-3.168
H12	2.642	-1.525
H13	2.109	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3961	2.3947	2.7633	2.4032	1.3936	1.4398	2.2456	2.1449	3.3803	3.8454	3.3877	2.1355
C2	1.3961		1.3885	2.4177	2.8067	2.4360	2.4999	2.7204	1.0814	2.1446	3.3943	3.8883	3.4015
C3	2.3947	1.3885		1.3989	2.4247	2.7931	3.7441	4.1040	2.1653	1.0820	2.1512	3.4039	3.8747
C4	2.7633	2.4177	1.3989		1.3942	2.4091	4.2000	4.8890	3.4102	2.1514	1.0821	2.1507	3.4046
C5	2.4032	2.8067	2.4247	1.3942		1.3920	3.6770	4.6443	3.8878	3.4012	2.1483	1.0816	2.1702
C6	1.3936	2.4360	2.7931	2.4091	1.3920		2.3857	3.4766	3.4055	3.8750	3.3893	2.1504	1.0823
N7	1.4398	2.4999	3.7441	4.2000	3.6770	2.3857		1.2289	2.7366	4.6364	5.2818	4.5356	2.5396
O8	2.2456	2.7204	4.1040	4.8890	4.6443	3.4766	1.2289		2.4463	4.7922	5.9532	5.5927	3.7595
H9	2.1449	1.0814	2.1653	3.4102	3.8878	3.4055	2.7366	2.4463		2.5019	4.3040	4.9694	4.2748
H10	3.3803	2.1446	1.0820	2.1514	3.4012	3.8750	4.6364	4.7922	2.5019		2.4716	4.2921	4.9567
H11	3.8454	3.3943	2.1512	1.0821	2.1483	3.3893	5.2818	5.9532	4.3040	2.4716		2.4744	4.3040
H12	3.3877	3.8883	3.4039	2.1507	1.0816	2.1504	4.5356	5.5927	4.9694	4.2921	2.4744		2.5118
H13	2.1355	3.4015	3.8747	3.4046	2.1702	1.0823	2.5396	3.7595	4.2748	4.9567	4.3040	2.5118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.624	C1	C2	H9	119.390
C1	C6	C5	119.247	C1	C6	H13	118.659
C1	N7	O8	114.354	C2	C1	C6	121.664
C2	C1	N7	123.643	C2	C3	C4	120.305
C2	C3	H10	119.965	C3	C2	H9	121.986
C3	C4	C5	120.480	C3	C4	H11	119.701
C4	C3	H10	119.730	C4	C5	C6	119.681
C4	C5	H12	120.078	C5	C4	H11	119.819
C5	C6	H13	122.094	C6	C1	N7	114.693
C6	C5	H12	120.241

All results from a given calculation for C₆H₅NO (nitrosobenzene)

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

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)