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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	-114.427787
Energy at 298.15K	-114.429206
HF Energy	-114.427787
Nuclear repulsion energy	30.869206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3608	74.50
2	A'	2859	2742	148.13
3	A'	1514	1452	20.46
4	A'	1364	1308	75.16
5	A'	1223	1173	134.90
6	A"	1103	1058	118.20

Atom	x (Å)	y (Å)
C1	0.011	0.738
O2	0.011	-0.566
H3	-1.078	0.975
H4	0.926	-0.871

	C1	O2	H3	H4
C1		1.3039	1.1147	1.8512
O2	1.3039		1.8871	0.9648
H3	1.1147	1.8871		2.7251
H4	1.8512	0.9648	2.7251

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: mPW1PW91/cc-pVTZ

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	-114.420471
Energy at 298.15K	-114.421879
HF Energy	-114.420471
Nuclear repulsion energy	30.793042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3467	19.08
2	A'	2773	2660	209.93
3	A'	1480	1420	50.70
4	A'	1368	1312	69.35
5	A'	1233	1183	29.88
6	A"	1030	988	28.48

Atom	x (Å)	y (Å)
C1	0.122	0.737
O2	0.122	-0.563
H3	-0.949	1.068
H4	-0.754	-0.983

	C1	O2	H3	H4
C1		1.3006	1.1208	1.9299
O2	1.3006		1.9513	0.9711
H3	1.1208	1.9513		2.0593
H4	1.9299	0.9711	2.0593

Number	Element	Mulliken
1	C	-0.176
2	O	-0.124
3	H	0.063
4	H	0.236

	x	y	z	Total
	0.179	-1.663	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	2.816	-0.453	0.000
y	-0.453	2.798	0.000
z	0.000	0.000	1.896

<r²>	17.195
(<r²>)^1/2	4.147