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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	-114.105272
Energy at 298.15K	-114.106688
HF Energy	-113.781401
Nuclear repulsion energy	30.382079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3647	3507
2	A'	2853	2744
3	A'	1535	1477
4	A'	1324	1273
5	A'	1225	1178
6	A"	1121	1078

Atom	x (Å)	y (Å)
C1	0.010	0.752
O2	0.010	-0.577
H3	-1.091	0.969
H4	0.946	-0.867

	C1	O2	H3	H4
C1		1.3295	1.1219	1.8698
O2	1.3295		1.8977	0.9790
H3	1.1219	1.8977		2.7411
H4	1.8698	0.9790	2.7411

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP4=FULL/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	-114.096537
Energy at 298.15K	-114.097942
HF Energy	-113.772577
Nuclear repulsion energy	30.333480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3516	3381
2	A'	2744	2638
3	A'	1493	1436
4	A'	1336	1285
5	A'	1255	1207
6	A"	1039	999

Atom	x (Å)	y (Å)
C1	0.123	0.751
O2	0.123	-0.572
H3	-0.962	1.067
H4	-0.766	-0.994

	C1	O2	H3	H4
C1		1.3233	1.1301	1.9590
O2	1.3233		1.9659	0.9846
H3	1.1301	1.9659		2.0708
H4	1.9590	0.9846	2.0708