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	hartrees
Energy at 0K	-360.600735
Energy at 298.15K
HF Energy	-359.368562
Nuclear repulsion energy	321.178461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3229	3097
2	A'	3221	3089
3	A'	3211	3079
4	A'	3201	3070
5	A'	3190	3059
6	A'	1649	1581
7	A'	1644	1577
8	A'	1563	1499
9	A'	1494	1433
10	A'	1474	1413
11	A'	1359	1303
12	A'	1314	1261
13	A'	1180	1132
14	A'	1161	1114
15	A'	1127	1081
16	A'	1080	1035
17	A'	1027	985
18	A'	999	958
19	A'	818	784
20	A'	668	641
21	A'	609	584
22	A'	434	416
23	A'	255	245
24	A"	971	931
25	A"	958	919
26	A"	934	896
27	A"	857	822
28	A"	756	725
29	A"	635	609
30	A"	459	440
31	A"	403	386
32	A"	237	227
33	A"	103	99

Atom	x (Å)	y (Å)
C1	0.000	0.604
C2	-1.060	-0.326
C3	-0.760	-1.698
C4	0.586	-2.131
C5	1.638	-1.193
C6	1.342	0.184
N7	-0.201	2.056
O8	-1.378	2.394
H9	-2.091	0.043
H10	-1.571	-2.436
H11	0.812	-3.204
H12	2.680	-1.533
H13	2.130	0.946

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4107	2.4244	2.7972	2.4318	1.4058	1.4662	2.2591	2.1649	3.4224	3.8939	3.4279	2.1570
C2	1.4107		1.4041	2.4429	2.8341	2.4556	2.5330	2.7391	1.0950	2.1709	3.4333	3.9303	3.4345
C3	2.4244	1.4041		1.4146	2.4509	2.8216	3.7959	4.1386	2.1915	1.0965	2.1775	3.4446	3.9172
C4	2.7972	2.4429	1.4146		1.4091	2.4353	4.2609	4.9332	3.4490	2.1790	1.0967	2.1776	3.4426
C5	2.4318	2.8341	2.4509	1.4091		1.4089	3.7340	4.6868	3.9287	3.4415	2.1739	1.0962	2.1952
C6	1.4058	2.4556	2.8216	2.4353	1.4089		2.4260	3.5044	3.4356	3.9181	3.4294	2.1772	1.0962
N7	1.4662	2.5330	3.7959	4.2609	3.7340	2.4260		1.2244	2.7613	4.6970	5.3573	4.6028	2.5818
O8	2.2591	2.7391	4.1386	4.9332	4.6868	3.5044	1.2244		2.4568	4.8344	6.0116	5.6473	3.7949
H9	2.1649	1.0950	2.1915	3.4490	3.9287	3.4356	2.7613	2.4568		2.5334	4.3559	5.0248	4.3162
H10	3.4224	2.1709	1.0965	2.1790	3.4415	3.9181	4.6970	4.8344	2.5334		2.5040	4.3463	5.0137
H11	3.8939	3.4333	2.1775	1.0967	2.1739	3.4294	5.3573	6.0116	4.3559	2.5040		2.5065	4.3545
H12	3.4279	3.9303	3.4446	2.1776	1.0962	2.1772	4.6028	5.6473	5.0248	4.3463	2.5065		2.5395
H13	2.1570	3.4345	3.9172	3.4426	2.1952	1.0962	2.5818	3.7949	4.3162	5.0137	4.3545	2.5395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.935	C1	C2	H9	119.004
C1	C6	C5	119.522	C1	C6	H13	118.582
C1	N7	O8	113.901	C2	C1	C6	121.351
C2	C1	N7	123.384	C2	C3	C4	120.157
C2	C3	H10	119.986	C3	C2	H9	122.061
C3	C4	C5	120.454	C3	C4	H11	119.709
C4	C3	H10	119.857	C4	C5	C6	119.580
C4	C5	H12	120.226	C5	C4	H11	119.837
C5	C6	H13	121.896	C6	C1	N7	115.265
C6	C5	H12	120.193

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)