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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	-114.438979
Energy at 298.15K	-114.440391
HF Energy	-114.438979
Nuclear repulsion energy	30.595942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3581	71.77
2	A'	2846	2761	135.86
3	A'	1494	1450	24.09
4	A'	1313	1274	79.59
5	A'	1212	1176	133.86
6	A"	1084	1052	115.25

Atom	x (Å)	y (Å)
C1	0.011	0.745
O2	0.011	-0.571
H3	-1.087	0.984
H4	0.932	-0.883

	C1	O2	H3	H4
C1		1.3161	1.1241	1.8697
O2	1.3161		1.9036	0.9718
H3	1.1241	1.9036		2.7493
H4	1.8697	0.9718	2.7493

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-114.431426
Energy at 298.15K	-114.432825
HF Energy	-114.431426
Nuclear repulsion energy	30.507215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3419	19.61
2	A'	2761	2680	198.45
3	A'	1454	1411	53.68
4	A'	1315	1276	63.35
5	A'	1209	1173	30.32
6	A"	1006	976	26.51

Atom	x (Å)	y (Å)
C1	0.123	0.744
O2	0.123	-0.569
H3	-0.957	1.078
H4	-0.760	-0.993

	C1	O2	H3	H4
C1		1.3134	1.1297	1.9490
O2	1.3134		1.9691	0.9791
H3	1.1297	1.9691		2.0807
H4	1.9490	0.9791	2.0807

Number	Element	Mulliken
1	C	0.211
2	O	-0.189
3	H	-0.200
4	H	0.178

	x	y	z	Total
	0.143	-1.625	0.000	1.631
CHELPG
AIM
ESP

	x	y	z
x	3.299	-0.277	0.000
y	-0.277	3.425	0.000
z	0.000	0.000	2.449

<r²>	17.658
(<r²>)^1/2	4.202