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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	-114.153142
Energy at 298.15K	-114.154556
HF Energy	-113.809573
Nuclear repulsion energy	30.442420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3620	77.12
2	A'	2875	2770	138.34
3	A'	1514	1458	29.60
4	A'	1307	1259	90.10
5	A'	1225	1180	134.44
6	A"	1083	1043	113.67

Atom	x (Å)	y (Å)
C1	0.011	0.750
O2	0.011	-0.576
H3	-1.092	0.982
H4	0.935	-0.873

	C1	O2	H3	H4
C1		1.3264	1.1273	1.8670
O2	1.3264		1.9092	0.9697
H3	1.1273	1.9092		2.7470
H4	1.8670	0.9697	2.7470

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD/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	-114.145404
Energy at 298.15K	-114.146804
HF Energy	-113.801089
Nuclear repulsion energy	30.335534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3525	19.18
2	A'	2784	2682	198.35
3	A'	1473	1419	41.80
4	A'	1303	1255	85.59
5	A'	1243	1198	55.65
6	A"	996	960	28.81

Atom	x (Å)	y (Å)
C1	0.124	0.751
O2	0.124	-0.576
H3	-0.965	1.070
H4	-0.766	-0.972

	C1	O2	H3	H4
C1		1.3265	1.1342	1.9391
O2	1.3265		1.9730	0.9739
H3	1.1342	1.9730		2.0518
H4	1.9391	0.9739	2.0518