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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	-114.378075
Energy at 298.15K	-114.379492
HF Energy	-114.378075
Nuclear repulsion energy	30.788083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3620	93.56
2	A'	2889	2764	142.80
3	A'	1512	1447	36.01
4	A'	1368	1309	112.82
5	A'	1219	1166	117.94
6	A"	1110	1062	133.15

Atom	x (Å)	y (Å)
C1	0.011	0.741
O2	0.011	-0.567
H3	-1.080	0.970
H4	0.926	-0.882

	C1	O2	H3	H4
C1		1.3079	1.1150	1.8632
O2	1.3079		1.8847	0.9674
H3	1.1150	1.8847		2.7301
H4	1.8632	0.9674	2.7301

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B1B95/6-31+G**

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	-114.368256
Energy at 298.15K	-114.369657
HF Energy	-114.368256
Nuclear repulsion energy	30.687149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3458	16.62
2	A'	2782	2661	225.75
3	A'	1471	1407	66.38
4	A'	1364	1305	98.15
5	A'	1212	1159	26.33
6	A"	1018	973	38.68

Atom	x (Å)	y (Å)
C1	0.122	0.742
O2	0.122	-0.564
H3	-0.955	1.061
H4	-0.748	-1.003

	C1	O2	H3	H4
C1		1.3054	1.1225	1.9498
O2	1.3054		1.9485	0.9744
H3	1.1225	1.9485		2.0743
H4	1.9498	0.9744	2.0743

Number	Element	Mulliken
1	C	-0.104
2	O	-0.401
3	H	0.102
4	H	0.403

	x	y	z	Total
	0.183	-1.695	0.000	1.705
CHELPG
AIM
ESP

	x	y	z
x	2.793	-0.324	0.000
y	-0.324	3.068	0.000
z	0.000	0.000	1.974

<r²>	17.463
(<r²>)^1/2	4.179