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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	-114.380026
Energy at 298.15K	-114.381424
HF Energy	-114.380026
Nuclear repulsion energy	30.148550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3424	20.14
2	A'	2703	2681	187.05
3	A'	1500	1488	28.65
4	A'	1253	1242	21.05
5	A'	1173	1163	140.05
6	A"	1077	1068	107.80

Atom	x (Å)	y (Å)
C1	-0.003	0.734
O2	-0.003	-0.584
H3	0.972	1.137
H4	-0.925	-0.871

	C1	O2	H3	H4
C1		1.3173	1.0557	1.8504
O2	1.3173		1.9782	0.9654
H3	1.0557	1.9782		2.7627
H4	1.8504	0.9654	2.7627

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: BLYP/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	-114.372897
Energy at 298.15K	-114.374281
HF Energy	-114.372897
Nuclear repulsion energy	30.154552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3088	122.37
2	A'	2604	2583	278.68
3	A'	1450	1438	49.97
4	A'	1285	1275	23.91
5	A'	1154	1145	22.06
6	A"	1001	993	32.66

Atom	x (Å)	y (Å)
C1	0.117	0.740
O2	0.117	-0.577
H3	-0.859	1.165
H4	-0.773	-0.991

	C1	O2	H3	H4
C1		1.3172	1.0640	1.9465
O2	1.3172		1.9968	0.9811
H3	1.0640	1.9968		2.1584
H4	1.9465	0.9811	2.1584

Number	Element	Mulliken
1	C	-0.093
2	O	-0.420
3	H	0.100
4	H	0.413

	x	y	z	Total
	-0.443	-1.651	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	2.544	0.654	0.000
y	0.654	2.463	0.000
z	0.000	0.000	1.344

<r²>	17.497
(<r²>)^1/2	4.183