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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	-113.801256
Energy at 298.15K	-113.802689
HF Energy	-113.801256
Nuclear repulsion energy	31.153293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4109	3720	107.29
2	A'	3037	2750	140.38
3	A'	1624	1471	39.48
4	A'	1442	1306	115.46
5	A'	1324	1199	145.00
6	A"	1121	1015	131.74

Atom	x (Å)	y (Å)
C1	0.012	0.732
O2	0.012	-0.562
H3	-1.063	0.986
H4	0.901	-0.879

	C1	O2	H3	H4
C1		1.2942	1.1039	1.8405
O2	1.2942		1.8842	0.9444
H3	1.1039	1.8842		2.7083
H4	1.8405	0.9444	2.7083

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HF/6-31G(2df,p)

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	-113.793699
Energy at 298.15K	-113.795122
HF Energy	-113.793699
Nuclear repulsion energy	31.080217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4055	3672	44.96
2	A'	2955	2676	194.80
3	A'	1596	1445	49.17
4	A'	1442	1305	174.58
5	A'	1356	1227	20.13
6	A"	1040	942	40.70

Atom	x (Å)	y (Å)
C1	0.120	0.732
O2	0.120	-0.561
H3	-0.940	1.064
H4	-0.734	-0.970

	C1	O2	H3	H4
C1		1.2935	1.1098	1.9044
O2	1.2935		1.9396	0.9465
H3	1.1098	1.9396		2.0441
H4	1.9044	0.9465	2.0441

Number	Element	Mulliken
1	C	-0.114
2	O	-0.376
3	H	0.126
4	H	0.363

	x	y	z	Total
	0.245	-1.351	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	2.306	-0.518	0.000
y	-0.518	2.296	0.000
z	0.000	0.000	1.588

<r²>	16.884
(<r²>)^1/2	4.109