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	hartrees
Energy at 0K	-361.307030
Energy at 298.15K
HF Energy	-360.876241
Nuclear repulsion energy	324.172967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3232	5.46
2	A'	3224	3224	13.08
3	A'	3215	3215	13.68
4	A'	3207	3207	8.50
5	A'	3196	3196	0.61
6	A'	1650	1650	2.10
7	A'	1647	1647	0.55
8	A'	1557	1557	107.94
9	A'	1510	1510	13.23
10	A'	1487	1487	56.03
11	A'	1385	1385	13.94
12	A'	1348	1348	8.45
13	A'	1207	1207	13.57
14	A'	1194	1194	0.96
15	A'	1141	1141	138.67
16	A'	1103	1103	5.74
17	A'	1042	1042	4.02
18	A'	1018	1018	1.52
19	A'	836	836	34.23
20	A'	683	683	9.04
21	A'	626	626	0.08
22	A'	448	448	1.02
23	A'	260	260	2.11
24	A"	976	976	0.37
25	A"	962	962	0.25
26	A"	945	945	4.15
27	A"	860	860	0.00
28	A"	767	767	77.27
29	A"	664	664	15.66
30	A"	469	469	2.76
31	A"	416	416	0.00
32	A"	246	246	0.08
33	A"	112	112	0.08

Atom	x (Å)	y (Å)
C1	0.000	0.597
C2	-1.053	-0.324
C3	-0.759	-1.681
C4	0.574	-2.112
C5	1.619	-1.187
C6	1.330	0.176
N7	-0.191	2.028
O8	-1.356	2.391
H9	-2.071	0.044
H10	-1.562	-2.410
H11	0.795	-3.173
H12	2.648	-1.527
H13	2.110	0.929

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3992	2.4019	2.7691	2.4089	1.3950	1.4431	2.2482	2.1434	3.3888	3.8535	3.3943	2.1360
C2	1.3992		1.3882	2.4166	2.8069	2.4345	2.5049	2.7322	1.0828	2.1470	3.3954	3.8905	3.4019
C3	2.4019	1.3882		1.4009	2.4287	2.7955	3.7523	4.1156	2.1673	1.0840	2.1543	3.4102	3.8788
C4	2.7691	2.4166	1.4009		1.3952	2.4094	4.2095	4.8986	3.4120	2.1564	1.0844	2.1544	3.4063
C5	2.4089	2.8069	2.4287	1.3952		1.3931	3.6890	4.6525	3.8892	3.4075	2.1505	1.0837	2.1717
C6	1.3950	2.4345	2.7955	2.4094	1.3931		2.3964	3.4810	3.4032	3.8795	3.3918	2.1532	1.0840
N7	1.4431	2.5049	3.7523	4.2095	3.6890	2.3964		1.2197	2.7326	4.6447	5.2937	4.5491	2.5505
O8	2.2482	2.7322	4.1156	4.8986	4.6525	3.4810	1.2197		2.4533	4.8055	5.9653	5.6013	3.7618
H9	2.1434	1.0828	2.1673	3.4120	3.8892	3.4032	2.7326	2.4533		2.5066	4.3085	4.9729	4.2735
H10	3.3888	2.1470	1.0840	2.1564	3.4075	3.8795	4.6447	4.8055	2.5066		2.4771	4.3009	4.9629
H11	3.8535	3.3954	2.1543	1.0844	2.1505	3.3918	5.2937	5.9653	4.3085	2.4771		2.4784	4.3075
H12	3.3943	3.8905	3.4102	2.1544	1.0837	2.1532	4.5491	5.6013	4.9729	4.3009	2.4784		2.5135
H13	2.1360	3.4019	3.8788	3.4063	2.1717	1.0840	2.5505	3.7618	4.2735	4.9629	4.3075	2.5135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.012	C1	C2	H9	118.890
C1	C6	C5	119.533	C1	C6	H13	118.469
C1	N7	O8	114.934	C2	C1	C6	121.216
C2	C1	N7	123.594	C2	C3	C4	120.086
C2	C3	H10	120.050	C3	C2	H9	122.098
C3	C4	C5	120.592	C3	C4	H11	119.645
C4	C3	H10	119.864	C4	C5	C6	119.562
C4	C5	H12	120.189	C5	C4	H11	119.764
C5	C6	H13	121.999	C6	C1	N7	115.190
C6	C5	H12	120.249

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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=FULLultrafine/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)