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	hartrees
Energy at 0K	-61.725813
Energy at 298.15K
HF Energy	-60.960765
Nuclear repulsion energy	159.189148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3092	11.71
2	A'	3162	3086	19.32
3	A'	3150	3075	20.07
4	A'	3139	3064	12.05
5	A'	3128	3052	0.48
6	A'	1592	1554	1.99
7	A'	1583	1545	10.59
8	A'	1483	1447	0.41
9	A'	1455	1420	9.24
10	A'	1367	1334	6.59
11	A'	1342	1310	4.08
12	A'	1327	1296	26.49
13	A'	1202	1173	0.82
14	A'	1190	1162	0.24
15	A'	1140	1113	84.85
16	A'	1083	1057	3.14
17	A'	1015	991	4.62
18	A'	979	955	2.04
19	A'	790	771	22.42
20	A'	653	637	7.85
21	A'	614	599	0.01
22	A'	432	422	0.73
23	A'	247	241	1.51
24	A"	787	768	1.44
25	A"	781	762	0.76
26	A"	715	697	0.07
27	A"	694	677	113.27
28	A"	679	663	5.52
29	A"	410	401	1.24
30	A"	330	322	0.01
31	A"	220	214	0.51
32	A"	90	88	0.01
33	A"	836i	816i	0.40

Atom	x (Å)	y (Å)
C1	0.000	0.602
C2	-1.075	-0.340
C3	-0.762	-1.730
C4	0.604	-2.166
C5	1.666	-1.209
C6	1.364	0.185
N7	-0.181	2.082
O8	-1.440	2.457
H9	-2.109	0.011
H10	-1.569	-2.468
H11	0.833	-3.235
H12	2.707	-1.544
H13	2.148	0.947

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4297	2.4533	2.8327	2.4607	1.4264	1.4912	2.3481	2.1902	3.4478	3.9262	3.4541	2.1757
C2	1.4297		1.4242	2.4797	2.8752	2.4953	2.5823	2.8212	1.0919	2.1840	3.4666	3.9685	3.4709
C3	2.4533	1.4242		1.4336	2.4832	2.8618	3.8561	4.2414	2.2008	1.0936	2.1929	3.4737	3.9543
C4	2.8327	2.4797	1.4336		1.4294	2.4710	4.3198	5.0541	3.4777	2.1938	1.0935	2.1930	3.4748
C5	2.4607	2.8752	2.4832	1.4294		1.4268	3.7743	4.8046	3.9669	3.4713	2.1903	1.0933	2.2095
C6	1.4264	2.4953	2.8618	2.4710	1.4268		2.4468	3.6086	3.4775	3.9554	3.4614	2.1892	1.0930
N7	1.4912	2.5823	3.8561	4.3198	3.7743	2.4468		1.3128	2.8295	4.7571	5.4129	4.6356	2.5915
O8	2.3481	2.8212	4.2414	5.0541	4.8046	3.6086	1.3128		2.5362	4.9266	6.1287	5.7618	3.8926
H9	2.1902	1.0919	2.2008	3.4777	3.9669	3.4775	2.8295	2.5362		2.5367	4.3803	5.0602	4.3589
H10	3.4478	2.1840	1.0936	2.1938	3.4713	3.9554	4.7571	4.9266	2.5367		2.5215	4.3745	5.0479
H11	3.9262	3.4666	2.1929	1.0935	2.1903	3.4614	5.4129	6.1287	4.3803	2.5215		2.5240	4.3839
H12	3.4541	3.9685	3.4737	2.1930	1.0933	2.1892	4.6356	5.7618	5.0602	4.3745	2.5240		2.5527
H13	2.1757	3.4709	3.9543	3.4748	2.2095	1.0930	2.5915	3.8926	4.3589	5.0479	4.3839	2.5527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.552	C1	C2	H9	119.994
C1	C6	C5	119.184	C1	C6	H13	118.848
C1	N7	O8	113.577	C2	C1	C6	121.776
C2	C1	N7	124.254	C2	C3	C4	120.385
C2	C3	H10	119.750	C3	C2	H9	121.455
C3	C4	C5	120.303	C3	C4	H11	119.790
C4	C3	H10	119.864	C4	C5	C6	119.801
C4	C5	H12	120.168	C5	C4	H11	119.907
C5	C6	H13	121.969	C6	C1	N7	113.970
C6	C5	H12	120.031

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)