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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	-114.395228
Energy at 298.15K	-114.396618
HF Energy	-114.395228
Nuclear repulsion energy	29.781948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3639	3497	44.28
2	A'	2843	2733	164.89
3	A'	1476	1419	39.16
4	A'	1205	1158	22.88
5	A'	1156	1111	224.19
6	A"	1063	1022	184.82

Atom	x (Å)	y (Å)
C1	0.012	0.774
O2	0.012	-0.588
H3	-1.091	1.005
H4	0.927	-0.947

	C1	O2	H3	H4
C1		1.3618	1.1268	1.9486
O2	1.3618		1.9370	0.9827
H3	1.1268	1.9370		2.8068
H4	1.9486	0.9827	2.8068

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3LYP/LANL2DZ

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	-114.384752
Energy at 298.15K	-114.386127
HF Energy	-114.384752
Nuclear repulsion energy	29.727641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3234	39.53
2	A'	2683	2579	259.42
3	A'	1417	1362	88.36
4	A'	1235	1187	33.60
5	A'	1142	1097	71.77
6	A"	983	945	46.56

Atom	x (Å)	y (Å)
C1	0.121	0.772
O2	0.121	-0.580
H3	-0.969	1.107
H4	-0.728	-1.099

	C1	O2	H3	H4
C1		1.3511	1.1410	2.0545
O2	1.3511		2.0081	0.9955
H3	1.1410	2.0081		2.2191
H4	2.0545	0.9955	2.2191

Number	Element	Mulliken
1	C	-0.139
2	O	-0.398
3	H	0.137
4	H	0.400

	x	y	z	Total
	0.265	-1.500	0.000	1.523
CHELPG
AIM
ESP

	x	y	z
x	2.301	-0.586	0.000
y	-0.586	2.606	0.000
z	0.000	0.000	1.410

<r²>	17.997
(<r²>)^1/2	4.242