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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	-114.327670
Energy at 298.15K	-114.329090
HF Energy	-114.327670
Nuclear repulsion energy	30.857646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3748	3597	73.16
2	A'	2872	2756	141.52
3	A'	1510	1449	28.41
4	A'	1367	1312	90.94
5	A'	1218	1169	113.41
6	A"	1116	1071	125.60

Atom	x (Å)	y (Å)
C1	0.011	0.738
O2	0.011	-0.565
H3	-1.080	0.974
H4	0.926	-0.880

	C1	O2	H3	H4
C1		1.3032	1.1160	1.8587
O2	1.3032		1.8862	0.9677
H3	1.1160	1.8862		2.7311
H4	1.8587	0.9677	2.7311

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBE1PBE/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	-114.318082
Energy at 298.15K	-114.319487
HF Energy	-114.318082
Nuclear repulsion energy	30.765864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3431	20.16
2	A'	2767	2655	217.95
3	A'	1473	1413	54.58
4	A'	1365	1310	82.60
5	A'	1206	1158	23.61
6	A"	1027	985	39.11

Atom	x (Å)	y (Å)
C1	0.122	0.738
O2	0.122	-0.562
H3	-0.953	1.065
H4	-0.750	-0.998

	C1	O2	H3	H4
C1		1.3001	1.1236	1.9425
O2	1.3001		1.9504	0.9749
H3	1.1236	1.9504		2.0730
H4	1.9425	0.9749	2.0730

Number	Element	Mulliken
1	C	-0.164
2	O	-0.236
3	H	0.077
4	H	0.324

	x	y	z	Total
	0.205	-1.709	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	2.810	-0.473	0.000
y	-0.473	2.840	0.000
z	0.000	0.000	1.848

<r²>	17.350
(<r²>)^1/2	4.165