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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	-114.327605
Energy at 298.15K	-114.329010
HF Energy	-114.327605
Nuclear repulsion energy	30.489043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3514	46.01
2	A'	2744	2713	159.55
3	A'	1468	1452	24.46
4	A'	1284	1270	55.50
5	A'	1168	1155	114.43
6	A"	1094	1082	116.76

Atom	x (Å)	y (Å)
C1	0.011	0.748
O2	0.011	-0.572
H3	-1.095	0.970
H4	0.942	-0.882

	C1	O2	H3	H4
C1		1.3199	1.1283	1.8767
O2	1.3199		1.8975	0.9809
H3	1.1283	1.8975		2.7525
H4	1.8767	0.9809	2.7525

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBEPBE/TZVP

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	-114.318869
Energy at 298.15K	-114.320257
HF Energy	-114.318869
Nuclear repulsion energy	30.417952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3240	82.12
2	A'	2641	2612	241.97
3	A'	1423	1407	53.44
4	A'	1292	1277	39.39
5	A'	1134	1121	17.19
6	A"	1007	996	34.60

Atom	x (Å)	y (Å)
C1	0.123	0.746
O2	0.123	-0.567
H3	-0.962	1.079
H4	-0.761	-1.019

	C1	O2	H3	H4
C1		1.3127	1.1350	1.9740
O2	1.3127		1.9714	0.9930
H3	1.1350	1.9714		2.1080
H4	1.9740	0.9930	2.1080

Number	Element	Mulliken
1	C	-0.198
2	O	-0.206
3	H	0.086
4	H	0.317

	x	y	z	Total
	0.247	-1.791	0.000	1.808
CHELPG
AIM
ESP

	x	y	z
x	3.007	-0.501	0.000
y	-0.501	2.999	0.000
z	0.000	0.000	1.899

<r²>	17.652
(<r²>)^1/2	4.201