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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	-114.377585
Energy at 298.15K	-114.379002
HF Energy	-114.377585
Nuclear repulsion energy	30.635230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3688	3559	72.51
2	A'	2820	2721	171.44
3	A'	1507	1454	21.36
4	A'	1356	1308	70.90
5	A'	1212	1169	119.85
6	A"	1099	1061	116.16

Atom	x (Å)	y (Å)
C1	0.011	0.743
O2	0.011	-0.570
H3	-1.096	0.968
H4	0.940	-0.864

	C1	O2	H3	H4
C1		1.3134	1.1302	1.8556
O2	1.3134		1.8954	0.9737
H3	1.1302	1.8954		2.7385
H4	1.8556	0.9737	2.7385

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3PW91/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	-114.370355
Energy at 298.15K	-114.371757
HF Energy	-114.370355
Nuclear repulsion energy	30.596530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3394	25.60
2	A'	2731	2635	243.98
3	A'	1466	1415	48.35
4	A'	1362	1314	63.38
5	A'	1203	1161	19.40
6	A"	1021	985	30.66

Atom	x (Å)	y (Å)
C1	0.123	0.741
O2	0.123	-0.566
H3	-0.964	1.071
H4	-0.763	-0.985

	C1	O2	H3	H4
C1		1.3067	1.1363	1.9400
O2	1.3067		1.9651	0.9806
H3	1.1363	1.9651		2.0653
H4	1.9400	0.9806	2.0653

Number	Element	Mulliken
1	C	-0.156
2	O	-0.084
3	H	0.051
4	H	0.190

	x	y	z	Total
	0.265	-1.672	0.000	1.693
CHELPG
AIM
ESP

	x	y	z
x	2.521	-0.574	0.000
y	-0.574	2.447	0.000
z	0.000	0.000	1.457

<r²>	17.176
(<r²>)^1/2	4.144