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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	-112.250120
Energy at 298.15K	-112.251502
HF Energy	-112.250120
Nuclear repulsion energy	29.501728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3180	11.40
2	A'	2922	2617	82.60
3	A'	1604	1436	22.75
4	A'	1375	1231	5.48
5	A'	1221	1093	60.88
6	A"	1134	1015	62.06

Atom	x (Å)	y (Å)
C1	0.010	0.776
O2	0.010	-0.588
H3	-1.146	0.917
H4	1.009	-0.866

	C1	O2	H3	H4
C1		1.3640	1.1646	1.9222
O2	1.3640		1.8976	1.0371
H3	1.1646	1.8976		2.7971
H4	1.9222	1.0371	2.7971

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: LSDA/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	-112.242458
Energy at 298.15K	-112.243822
HF Energy	-112.242458
Nuclear repulsion energy	29.608286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	2826	210.85
2	A'	2866	2566	113.55
3	A'	1538	1377	30.42
4	A'	1414	1266	10.70
5	A'	1168	1046	2.29
6	A"	1069	957	14.43

Atom	x (Å)	y (Å)
C1	0.129	0.763
O2	0.129	-0.576
H3	-0.989	1.081
H4	-0.821	-1.046

	C1	O2	H3	H4
C1		1.3394	1.1621	2.0438
O2	1.3394		1.9990	1.0602
H3	1.1621	1.9990		2.1338
H4	2.0438	1.0602	2.1338

Number	Element	Mulliken
1	C	-0.110
2	O	-0.159
3	H	0.027
4	H	0.241

	x	y	z	Total
	0.525	-1.763	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	1.406	-0.645	0.000
y	-0.645	1.473	0.000
z	0.000	0.000	0.626

<r²>	17.100
(<r²>)^1/2	4.135