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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	-113.928063
Energy at 298.15K	-113.929468
HF Energy	-113.727347
Nuclear repulsion energy	29.890884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3464	53.12
2	A'	2863	2685	160.71
3	A'	1524	1429	42.01
4	A'	1243	1165	4.61
5	A'	1209	1134	250.68
6	A"	1093	1025	179.94

Atom	x (Å)	y (Å)
C1	0.012	0.772
O2	0.012	-0.586
H3	-1.085	1.007
H4	0.915	-0.952

	C1	O2	H3	H4
C1		1.3578	1.1220	1.9463
O2	1.3578		1.9341	0.9743
H3	1.1220	1.9341		2.7996
H4	1.9463	0.9743	2.7996

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CISD/6-31G

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	-113.917733
Energy at 298.15K	-113.919127
HF Energy	-113.715977
Nuclear repulsion energy	29.816308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3305	2.95
2	A'	2689	2522	249.29
3	A'	1479	1387	76.49
4	A'	1265	1186	14.51
5	A'	1220	1144	142.88
6	A"	1010	947	71.94

Atom	x (Å)	y (Å)
C1	0.121	0.771
O2	0.121	-0.581
H3	-0.968	1.099
H4	-0.728	-1.074

	C1	O2	H3	H4
C1		1.3515	1.1373	2.0310
O2	1.3515		2.0018	0.9823
H3	1.1373	2.0018		2.1862
H4	2.0310	0.9823	2.1862