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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	-113.755890
Energy at 298.15K	-113.757282
HF Energy	-113.755890
Nuclear repulsion energy	29.971453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3377	31.32
2	A'	2690	2635	174.78
3	A'	1453	1424	28.83
4	A'	1235	1209	33.50
5	A'	1132	1109	169.18
6	A"	1078	1056	163.69

Atom	x (Å)	y (Å)
C1	0.012	0.765
O2	0.012	-0.579
H3	-1.109	0.981
H4	0.939	-0.936

	C1	O2	H3	H4
C1		1.3443	1.1422	1.9366
O2	1.3443		1.9218	0.9925
H3	1.1422	1.9218		2.8052
H4	1.9366	0.9925	2.8052

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: LSDA/6-31G

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	-113.747067
Energy at 298.15K	-113.748446
HF Energy	-113.747067
Nuclear repulsion energy	29.989932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2940	2880	275.85
2	A'	2527	2476	305.51
3	A'	1378	1350	118.18
4	A'	1281	1255	4.21
5	A'	1113	1091	24.40
6	A"	1010	990	48.62

Atom	x (Å)	y (Å)
C1	0.122	0.757
O2	0.122	-0.567
H3	-0.976	1.111
H4	-0.734	-1.117

	C1	O2	H3	H4
C1		1.3236	1.1540	2.0599
O2	1.3236		2.0053	1.0176
H3	1.1540	2.0053		2.2408
H4	2.0599	1.0176	2.2408

Number	Element	Mulliken
1	C	-0.070
2	O	-0.483
3	H	0.130
4	H	0.423

	x	y	z	Total
	0.504	-1.696	0.000	1.769
CHELPG
AIM
ESP

	x	y	z
x	2.521	-0.707	0.000
y	-0.707	2.470	0.000
z	0.000	0.000	1.280

<r²>	17.753
(<r²>)^1/2	4.213