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	hartrees
Energy at 0K	-357.955023
Energy at 298.15K
HF Energy	-357.318506
Nuclear repulsion energy	323.503235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	3128	2.74
2	A'	3306	3112	5.75
3	A'	3294	3101	8.40
4	A'	3285	3093	5.66
5	A'	3273	3081	0.30
6	A'	1698	1598	1.22
7	A'	1690	1591	6.64
8	A'	1593	1500	8.87
9	A'	1570	1478	12.72
10	A'	1464	1378	33.59
11	A'	1421	1338	19.11
12	A'	1327	1249	6.87
13	A'	1274	1200	0.11
14	A'	1237	1164	6.97
15	A'	1177	1108	68.80
16	A'	1149	1081	3.28
17	A'	1089	1025	6.99
18	A'	1065	1003	0.28
19	A'	831	782	25.01
20	A'	701	659	13.36
21	A'	676	636	0.00
22	A'	467	440	0.21
23	A'	273	257	2.60
24	A"	1070	1007	1.31
25	A"	1049	987	0.54
26	A"	1025	965	8.54
27	A"	931	876	0.01
28	A"	827	779	77.92
29	A"	739	695	31.15
30	A"	512	482	4.08
31	A"	450	424	0.00
32	A"	264	248	0.09
33	A"	125	118	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.598
C2	-1.025	-0.345
C3	-0.707	-1.696
C4	0.633	-2.097
C5	1.653	-1.147
C6	1.333	0.209
N7	-0.247	2.041
O8	-1.465	2.332
H9	-2.044	0.004
H10	-1.492	-2.436
H11	0.878	-3.149
H12	2.686	-1.459
H13	2.099	0.969

	C1	C2	C3	C4	C5	C6	N7	O8	H9	H10	H11	H12	H13
C1		1.3928	2.4001	2.7681	2.4034	1.3882	1.4640	2.2703	2.1290	3.3812	3.8481	3.3832	2.1314
C2	1.3928		1.3879	2.4123	2.7955	2.4218	2.5096	2.7131	1.0773	2.1428	3.3886	3.8747	3.3889
C3	2.4001	1.3879		1.3985	2.4224	2.7902	3.7649	4.0988	2.1629	1.0795	2.1498	3.4008	3.8691
C4	2.7681	2.4123	1.3985		1.3936	2.4093	4.2303	4.9009	3.4032	2.1522	1.0799	2.1496	3.3979
C5	2.4034	2.7955	2.4224	1.3936		1.3929	3.7109	4.6718	3.8722	3.3990	2.1465	1.0793	2.1621
C6	1.3882	2.4218	2.7902	2.4093	1.3929		2.4190	3.5122	3.3832	3.8697	3.3880	2.1479	1.0793
N7	1.4640	2.5096	3.7649	4.2303	3.7109	2.4190		1.2525	2.7169	4.6472	5.3101	4.5663	2.5791
O8	2.2703	2.7131	4.0988	4.9009	4.6718	3.5122	1.2525		2.3995	4.7686	5.9607	5.6218	3.8158
H9	2.1290	1.0773	2.1629	3.4032	3.8722	3.3832	2.7169	2.3995		2.5017	4.2986	4.9514	4.2542
H10	3.3812	2.1428	1.0795	2.1522	3.3990	3.8697	4.6472	4.7686	2.5017		2.4749	4.2909	4.9486
H11	3.8481	3.3886	2.1498	1.0799	2.1465	3.3880	5.3101	5.9607	4.2986	2.4749		2.4746	4.2945
H12	3.3832	3.8747	3.4008	2.1496	1.0793	2.1479	4.5663	5.6218	4.9514	4.2909	2.4746		2.4978
H13	2.1314	3.3889	3.8691	3.3979	2.1621	1.0793	2.5791	3.8158	4.2542	4.9486	4.2945	2.4978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.339	C1	C2	H9	118.513
C1	C6	C5	119.576	C1	C6	H13	118.954
C1	N7	O8	113.155	C2	C1	C6	121.112
C2	C1	N7	122.900	C2	C3	C4	119.931
C2	C3	H10	120.040	C3	C2	H9	122.148
C3	C4	C5	120.365	C3	C4	H11	119.769
C4	C3	H10	120.028	C4	C5	C6	119.678
C4	C5	H12	120.217	C5	C4	H11	119.867
C5	C6	H13	121.470	C6	C1	N7	115.988
C6	C5	H12	120.105

All results from a given calculation for C₆H₅NO (nitrosobenzene)

using model chemistry: CISD/3-21G

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: CISD/3-21G

States and conformations

All results from a given calculation for C₆H₅NO (nitrosobenzene)