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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	-112.753502
Energy at 298.15K	-112.754896
HF Energy	-112.753502
Nuclear repulsion energy	29.671069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3294	9.27
2	A'	3037	2679	85.46
3	A'	1660	1465	29.32
4	A'	1425	1257	12.01
5	A'	1287	1135	74.06
6	A"	1138	1004	59.29

Atom	x (Å)	y (Å)
C1	0.010	0.771
O2	0.010	-0.586
H3	-1.135	0.930
H4	0.994	-0.867

	C1	O2	H3	H4
C1		1.3576	1.1561	1.9116
O2	1.3576		1.8998	1.0237
H3	1.1561	1.8998		2.7865
H4	1.9116	1.0237	2.7865

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBE1PBE/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	-112.744688
Energy at 298.15K	-112.746066
HF Energy	-112.744688
Nuclear repulsion energy	29.705337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3108	73.99
2	A'	2984	2633	105.58
3	A'	1606	1416	26.83
4	A'	1442	1272	20.97
5	A'	1267	1118	15.44
6	A"	1056	931	19.30

Atom	x (Å)	y (Å)
C1	0.129	0.764
O2	0.129	-0.580
H3	-0.988	1.066
H4	-0.812	-1.012

	C1	O2	H3	H4
C1		1.3435	1.1567	2.0094
O2	1.3435		1.9885	1.0348
H3	1.1567	1.9885		2.0853
H4	2.0094	1.0348	2.0853

Number	Element	Mulliken
1	C	-0.057
2	O	-0.189
3	H	0.012
4	H	0.234

	x	y	z	Total
	0.522	-1.566	0.000	1.650
CHELPG
AIM
ESP

	x	y	z
x	1.380	-0.653	0.000
y	-0.653	1.450	0.000
z	0.000	0.000	0.630

<r²>	17.040
(<r²>)^1/2	4.128