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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	-113.362986
Energy at 298.15K	-113.364386
HF Energy	-113.143471
Nuclear repulsion energy	29.529829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3421	3318
2	A'	2704	2622
3	A'	1504	1459
4	A'	1233	1196
5	A'	1139	1105
6	A"	1104	1071

Atom	x (Å)	y (Å)
C1	0.010	0.780
O2	0.010	-0.595
H3	-1.100	1.000
H4	0.955	-0.916

	C1	O2	H3	H4
C1		1.3747	1.1319	1.9409
O2	1.3747		1.9432	0.9974
H3	1.1319	1.9432		2.8092
H4	1.9409	0.9974	2.8092

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP4/3-21G

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	-113.353898
Energy at 298.15K	-113.355290
HF Energy	-113.133822
Nuclear repulsion energy	29.552190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3244	3146
2	A'	2532	2456
3	A'	1466	1422
4	A'	1254	1216
5	A'	1158	1123
6	A"	1032	1001

Atom	x (Å)	y (Å)
C1	0.124	0.773
O2	0.124	-0.587
H3	-0.972	1.108
H4	-0.766	-1.055

	C1	O2	H3	H4
C1		1.3603	1.1465	2.0335
O2	1.3603		2.0189	1.0059
H3	1.1465	2.0189		2.1727
H4	2.0335	1.0059	2.1727