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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	-112.369237
Energy at 298.15K	-112.370648
HF Energy	-112.276510
Nuclear repulsion energy	29.822789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3828	3338	11.83
2	A'	3135	2734	90.10
3	A'	1689	1473	28.28
4	A'	1494	1303	24.34
5	A'	1334	1163	71.31
6	A"	1191	1038	49.23

Atom	x (Å)	y (Å)
C1	0.010	0.765
O2	0.010	-0.584
H3	-1.128	0.940
H4	0.992	-0.859

	C1	O2	H3	H4
C1		1.3494	1.1511	1.8978
O2	1.3494		1.9022	1.0195
H3	1.1511	1.9022		2.7801
H4	1.8978	1.0195	2.7801

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2/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	-112.359886
Energy at 298.15K	-112.361284
HF Energy	-112.267491
Nuclear repulsion energy	29.832229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3240	22.79
2	A'	3082	2687	109.07
3	A'	1661	1448	24.31
4	A'	1497	1305	31.29
5	A'	1351	1178	35.64
6	A"	1103	961	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		1.3401	1.1531	1.9829
O2	1.3401		1.9827	1.0251
H3	1.1531	1.9827		2.0528
H4	1.9829	1.0251	2.0528