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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-112.369653
Energy at 298.15K	-112.371064
HF Energy	-112.276516
Nuclear repulsion energy	29.824896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3403	11.83
2	A'	3136	2787	90.16
3	A'	1689	1502	28.29
4	A'	1495	1328	24.37
5	A'	1334	1186	71.27
6	A"	1191	1058	49.20

Atom	x (Å)	y (Å)
C1	0.010	0.765
O2	0.010	-0.584
H3	-1.128	0.940
H4	0.991	-0.859

	C1	O2	H3	H4
C1		1.3493	1.1511	1.8977
O2	1.3493		1.9020	1.0194
H3	1.1511	1.9020		2.7800
H4	1.8977	1.0194	2.7800

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-112.360305
Energy at 298.15K	-112.361704
HF Energy	-112.267497
Nuclear repulsion energy	29.834408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3303	22.86
2	A'	3082	2740	109.13
3	A'	1661	1477	24.30
4	A'	1497	1331	31.32
5	A'	1351	1201	35.61
6	A"	1103	980	24.05

Atom	x (Å)	y (Å)
C1	0.128	0.760
O2	0.128	-0.580
H3	-0.985	1.061
H4	-0.813	-0.985

	C1	O2	H3	H4
C1		1.3399	1.1530	1.9828
O2	1.3399		1.9826	1.0251
H3	1.1530	1.9826		2.0528
H4	1.9828	1.0251	2.0528