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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	-114.154706
Energy at 298.15K	-114.156116
HF Energy	-113.809352
Nuclear repulsion energy	30.384902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3633	76.72
2	A'	2872	2782	139.27
3	A'	1510	1463	28.04
4	A'	1285	1244	68.07
5	A'	1219	1181	144.97
6	A"	1076	1043	113.40

Atom	x (Å)	y (Å)
C1	0.011	0.752
O2	0.011	-0.578
H3	-1.093	0.982
H4	0.936	-0.872

	C1	O2	H3	H4
C1		1.3300	1.1276	1.8689
O2	1.3300		1.9110	0.9702
H3	1.1276	1.9110		2.7481
H4	1.8689	0.9702	2.7481

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD/aug-cc-pVDZ

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	-114.147000
Energy at 298.15K	-114.148396
HF Energy	-113.800883
Nuclear repulsion energy	30.278794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3536	18.16
2	A'	2781	2694	199.51
3	A'	1469	1423	41.69
4	A'	1285	1245	58.12
5	A'	1233	1195	70.21
6	A"	990	959	28.04

Atom	x (Å)	y (Å)
C1	0.124	0.753
O2	0.124	-0.577
H3	-0.965	1.070
H4	-0.767	-0.972

	C1	O2	H3	H4
C1		1.3299	1.1345	1.9416
O2	1.3299		1.9749	0.9745
H3	1.1345	1.9749		2.0524
H4	1.9416	0.9745	2.0524