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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	-112.863060
Energy at 298.15K	-112.864452
HF Energy	-112.863060
Nuclear repulsion energy	29.822026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3791	7.04
2	A'	3096	3096	79.38
3	A'	1659	1659	31.35
4	A'	1457	1457	24.52
5	A'	1292	1292	80.38
6	A"	1109	1109	60.58

Atom	x (Å)	y (Å)
C1	0.010	0.767
O2	0.010	-0.583
H3	-1.129	0.931
H4	0.988	-0.873

	C1	O2	H3	H4
C1		1.3495	1.1507	1.9088
O2	1.3495		1.8942	1.0196
H3	1.1507	1.8942		2.7807
H4	1.9088	1.0196	2.7807

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: M06-2X/STO-3G

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	-112.854169
Energy at 298.15K	-112.855559
HF Energy	-112.854169
Nuclear repulsion energy	29.834205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3659	39.96
2	A'	3032	3032	102.79
3	A'	1630	1630	27.21
4	A'	1468	1468	28.62
5	A'	1335	1335	33.14
6	A"	1074	1074	22.14

Atom	x (Å)	y (Å)
C1	0.128	0.762
O2	0.128	-0.578
H3	-0.986	1.055
H4	-0.807	-1.003

	C1	O2	H3	H4
C1		1.3391	1.1519	1.9972
O2	1.3391		1.9761	1.0273
H3	1.1519	1.9761		2.0658
H4	1.9972	1.0273	2.0658

Number	Element	Mulliken
1	C	-0.034
2	O	-0.204
3	H	0.005
4	H	0.232

	x	y	z	Total
	0.538	-1.498	0.000	1.592
CHELPG
AIM
ESP

	x	y	z
x	1.388	-0.675	0.000
y	-0.675	1.452	0.000
z	0.000	0.000	0.634

<r²>	16.954
(<r²>)^1/2	4.117