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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	-114.393820
Energy at 298.15K	-114.395220
HF Energy	-114.393820
Nuclear repulsion energy	30.185699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3489	42.19
2	A'	2673	2677	199.07
3	A'	1468	1471	19.68
4	A'	1256	1258	30.99
5	A'	1164	1166	129.92
6	A"	1070	1071	102.79

Atom	x (Å)	y (Å)
C1	0.011	0.756
O2	0.011	-0.580
H3	-1.112	0.969
H4	0.955	-0.868

	C1	O2	H3	H4
C1		1.3354	1.1429	1.8780
O2	1.3354		1.9127	0.9866
H3	1.1429	1.9127		2.7647
H4	1.8780	0.9866	2.7647

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: BLYP/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	-114.387620
Energy at 298.15K	-114.389003
HF Energy	-114.387620
Nuclear repulsion energy	30.198189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3195	87.77
2	A'	2587	2591	282.47
3	A'	1421	1424	45.30
4	A'	1277	1279	28.46
5	A'	1127	1129	13.95
6	A"	996	998	26.01

Atom	x (Å)	y (Å)
C1	0.125	0.750
O2	0.125	-0.572
H3	-0.972	1.088
H4	-0.775	-1.009

	C1	O2	H3	H4
C1		1.3220	1.1479	1.9754
O2	1.3220		1.9897	1.0001
H3	1.1479	1.9897		2.1057
H4	1.9754	1.0001	2.1057

Number	Element	Mulliken
1	C	-0.143
2	O	-0.052
3	H	0.022
4	H	0.173

	x	y	z	Total
	0.329	-1.718	0.000	1.749
CHELPG
AIM
ESP

	x	y	z
x	2.676	-0.630	0.000
y	-0.630	2.554	0.000
z	0.000	0.000	1.453

<r²>	17.516
(<r²>)^1/2	4.185