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	hartrees
Energy at 0K	-360.582799
Energy at 298.15K
HF Energy	-359.367980
Nuclear repulsion energy	320.915385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3223	3072
2	A'	3215	3064
3	A'	3205	3054
4	A'	3196	3046
5	A'	3184	3035
6	A'	1646	1568
7	A'	1641	1564
8	A'	1561	1488
9	A'	1492	1422
10	A'	1472	1403
11	A'	1355	1291
12	A'	1313	1252
13	A'	1178	1123
14	A'	1160	1105
15	A'	1125	1073
16	A'	1078	1028
17	A'	1025	977
18	A'	998	951
19	A'	816	778
20	A'	667	636
21	A'	608	579
22	A'	433	413
23	A'	255	243
24	A"	967	921
25	A"	954	909
26	A"	931	887
27	A"	854	814
28	A"	753	718
29	A"	632	602
30	A"	457	435
31	A"	402	383
32	A"	236	225
33	A"	103	98

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	-1.061	-0.327
C3	-0.761	-1.700
C4	0.587	-2.133
C5	1.639	-1.194
C6	1.343	0.185
N7	-0.202	2.059
O8	-1.380	2.395
H9	-2.093	0.043
H10	-1.572	-2.439
H11	0.814	-3.207
H12	2.683	-1.534
H13	2.132	0.947

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.4120	2.4268	2.7998	2.4335	1.4069	1.4677	2.2605	2.1668	3.4256	3.8975	3.4305	2.1593
C2	1.4120		1.4053	2.4449	2.8360	2.4576	2.5355	2.7410	1.0960	2.1728	3.4362	3.9332	3.4378
C3	2.4268	1.4053		1.4157	2.4528	2.8242	3.7996	4.1417	2.1935	1.0975	2.1794	3.4472	3.9209
C4	2.7998	2.4449	1.4157		1.4102	2.4377	4.2650	4.9369	3.4519	2.1808	1.0977	2.1793	3.4456
C5	2.4335	2.8360	2.4528	1.4102		1.4101	3.7373	4.6900	3.9316	3.4443	2.1759	1.0972	2.1968
C6	1.4069	2.4576	2.8242	2.4377	1.4101		2.4283	3.5069	3.4384	3.9217	3.4327	2.1789	1.0973
N7	1.4677	2.5355	3.7996	4.2650	3.7373	2.4283		1.2250	2.7636	4.7015	5.3624	4.6068	2.5850
O8	2.2605	2.7410	4.1417	4.9369	4.6900	3.5069	1.2250		2.4582	4.8381	6.0163	5.6514	3.7985
H9	2.1668	1.0960	2.1935	3.4519	3.9316	3.4384	2.7636	2.4582		2.5358	4.3598	5.0287	4.3203
H10	3.4256	2.1728	1.0975	2.1808	3.4443	3.9217	4.7015	4.8381	2.5358		2.5062	4.3498	5.0184
H11	3.8975	3.4362	2.1794	1.0977	2.1759	3.4327	5.3624	6.0163	4.3598	2.5062		2.5086	4.3582
H12	3.4305	3.9332	3.4472	2.1793	1.0972	2.1789	4.6068	5.6514	5.0287	4.3498	2.5086		2.5410
H13	2.1593	3.4378	3.9209	3.4456	2.1968	1.0973	2.5850	3.7985	4.3203	5.0184	4.3582	2.5410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.949	C1	C2	H9	118.984
C1	C6	C5	119.507	C1	C6	H13	118.627
C1	N7	O8	113.869	C2	C1	C6	121.344
C2	C1	N7	123.384	C2	C3	C4	120.150
C2	C3	H10	119.990	C3	C2	H9	122.067
C3	C4	C5	120.440	C3	C4	H11	119.710
C4	C3	H10	119.861	C4	C5	C6	119.610
C4	C5	H12	120.209	C5	C4	H11	119.850
C5	C6	H13	121.866	C6	C1	N7	115.272
C6	C5	H12	120.181

All results from a given calculation for C₆H₅NO (nitrosobenzene)

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

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)