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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	-113.756573
Energy at 298.15K	-113.757989
HF Energy	-113.756573
Nuclear repulsion energy	30.368541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4062	3657	111.21
2	A'	3146	2833	140.90
3	A'	1581	1423	60.71
4	A'	1316	1185	215.30
5	A'	1265	1139	144.74
6	A"	1087	979	228.09

Atom	x (Å)	y (Å)
C1	0.012	0.760
O2	0.012	-0.577
H3	-1.054	1.023
H4	0.880	-0.970

	C1	O2	H3	H4
C1		1.3368	1.0981	1.9358
O2	1.3368		1.9226	0.9527
H3	1.0981	1.9226		2.7773
H4	1.9358	0.9527	2.7773

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HF/SDD

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	-113.744413
Energy at 298.15K	-113.745813
HF Energy	-113.744413
Nuclear repulsion energy	30.229984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3958	3563	28.41
2	A'	2983	2686	239.40
3	A'	1542	1388	95.93
4	A'	1308	1178	191.22
5	A'	1281	1153	73.85
6	A"	991	892	73.59

Atom	x (Å)	y (Å)
C1	0.117	0.763
O2	0.117	-0.575
H3	-0.943	1.098
H4	-0.698	-1.076

	C1	O2	H3	H4
C1		1.3371	1.1123	2.0116
O2	1.3371		1.9807	0.9575
H3	1.1123	1.9807		2.1886
H4	2.0116	0.9575	2.1886

Number	Element	Mulliken
1	C	0.007
2	O	-0.557
3	H	0.111
4	H	0.439

	x	y	z	Total
	0.245	-1.110	0.000	1.137
CHELPG
AIM
ESP

	x	y	z
x	2.063	-0.559	0.000
y	-0.559	2.299	0.000
z	0.000	0.000	1.407

<r²>	17.711
(<r²>)^1/2	4.208