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	hartrees
Energy at 0K	-360.839413
Energy at 298.15K	-360.845400
HF Energy	-359.475801
Nuclear repulsion energy	324.577890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3088	6.32
2	A'	3242	3084	3.55
3	A'	3231	3075	3.12
4	A'	3225	3069	3.39
5	A'	3214	3058	0.30
6	A'	1645	1565	1.29
7	A'	1636	1556	5.36
8	A'	1522	1449	19.92
9	A'	1494	1422	5.09
10	A'	1478	1406	7.47
11	A'	1461	1390	65.17
12	A'	1328	1263	6.58
13	A'	1204	1146	33.31
14	A'	1183	1126	0.49
15	A'	1152	1096	87.76
16	A'	1096	1043	4.51
17	A'	1038	988	5.19
18	A'	1011	962	1.30
19	A'	834	793	31.00
20	A'	674	642	5.76
21	A'	612	583	0.02
22	A'	444	423	0.92
23	A'	258	245	1.57
24	A"	979	931	0.01
25	A"	960	914	0.12
26	A"	937	892	3.90
27	A"	863	821	0.03
28	A"	766	729	80.01
29	A"	644	613	5.78
30	A"	469	446	2.67
31	A"	412	392	0.00
32	A"	242	230	0.32
33	A"	92	87	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.595
C2	-1.052	-0.324
C3	-0.756	-1.681
C4	0.575	-2.112
C5	1.617	-1.185
C6	1.328	0.178
N7	-0.196	2.029
O8	-1.352	2.389
H9	-2.071	0.036
H10	-1.556	-2.408
H11	0.796	-3.171
H12	2.644	-1.522
H13	2.109	0.926

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3966	2.3981	2.7671	2.4048	1.3917	1.4469	2.2465	2.1451	3.3825	3.8489	3.3870	2.1347
C2	1.3966		1.3887	2.4172	2.8039	2.4316	2.5031	2.7293	1.0812	2.1444	3.3938	3.8849	3.3988
C3	2.3981	1.3887		1.3993	2.4239	2.7921	3.7513	4.1130	2.1628	1.0814	2.1513	3.4036	3.8736
C4	2.7671	2.4172	1.3993		1.3938	2.4098	4.2114	4.8958	3.4083	2.1521	1.0818	2.1510	3.4031
C5	2.4048	2.8039	2.4239	1.3938		1.3932	3.6898	4.6464	3.8848	3.4005	2.1485	1.0810	2.1681
C6	1.3917	2.4316	2.7921	2.4098	1.3932		2.3974	3.4744	3.4017	3.8735	3.3904	2.1498	1.0820
N7	1.4469	2.5031	3.7513	4.2114	3.6898	2.3974		1.2110	2.7357	4.6404	5.2930	4.5467	2.5550
O8	2.2465	2.7293	4.1130	4.8958	4.6464	3.4744	1.2110		2.4598	4.8012	5.9601	5.5915	3.7575
H9	2.1451	1.0812	2.1628	3.4083	3.8848	3.4017	2.7357	2.4598		2.4980	4.3017	4.9658	4.2736
H10	3.3825	2.1444	1.0814	2.1521	3.4005	3.8735	4.6404	4.8012	2.4980		2.4727	4.2926	4.9550
H11	3.8489	3.3938	2.1513	1.0818	2.1485	3.3904	5.2930	5.9601	4.3017	2.4727		2.4765	4.3023
H12	3.3870	3.8849	3.4036	2.1510	1.0810	2.1498	4.5467	5.5915	4.9658	4.2926	2.4765		2.5062
H13	2.1347	3.3988	3.8736	3.4031	2.1681	1.0820	2.5550	3.7575	4.2736	4.9550	4.3023	2.5062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.856	C1	C2	H9	119.392
C1	C6	C5	119.422	C1	C6	H13	118.769
C1	N7	O8	115.100	C2	C1	C6	121.404
C2	C1	N7	123.352	C2	C3	C4	120.222
C2	C3	H10	119.975	C3	C2	H9	121.752
C3	C4	C5	120.414	C3	C4	H11	119.697
C4	C3	H10	119.802	C4	C5	C6	119.683
C4	C5	H12	120.189	C5	C4	H11	119.889
C5	C6	H13	121.810	C6	C1	N7	115.244
C6	C5	H12	120.128

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)