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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	-114.326639
Energy at 298.15K	-114.328061
HF Energy	-114.326639
Nuclear repulsion energy	30.825738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3620	76.83
2	A'	2853	2740	155.12
3	A'	1523	1462	22.34
4	A'	1368	1313	74.83
5	A'	1228	1179	125.59
6	A"	1119	1075	123.12

Atom	x (Å)	y (Å)
C1	0.011	0.739
O2	0.011	-0.567
H3	-1.083	0.970
H4	0.928	-0.870

	C1	O2	H3	H4
C1		1.3060	1.1181	1.8519
O2	1.3060		1.8865	0.9656
H3	1.1181	1.8865		2.7256
H4	1.8519	0.9656	2.7256

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HSEh1PBE/6-311G**

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	-114.317827
Energy at 298.15K	-114.319234
HF Energy	-114.317827
Nuclear repulsion energy	30.756750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3454	23.20
2	A'	2750	2641	236.47
3	A'	1481	1423	53.32
4	A'	1370	1315	72.26
5	A'	1219	1170	21.15
6	A"	1032	991	35.25

Atom	x (Å)	y (Å)
C1	0.122	0.738
O2	0.122	-0.563
H3	-0.955	1.066
H4	-0.755	-0.985

	C1	O2	H3	H4
C1		1.3014	1.1258	1.9334
O2	1.3014		1.9531	0.9729
H3	1.1258	1.9531		2.0609
H4	1.9334	0.9729	2.0609

Number	Element	Mulliken
1	C	-0.151
2	O	-0.219
3	H	0.092
4	H	0.278

	x	y	z	Total
	0.242	-1.644	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	2.538	-0.538	0.000
y	-0.538	2.544	0.000
z	0.000	0.000	1.597

<r²>	17.176
(<r²>)^1/2	4.144