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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	-114.402925
Energy at 298.15K	-114.404344
HF Energy	-114.402925
Nuclear repulsion energy	30.771537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3743	3604	71.28
2	A'	2838	2733	155.23
3	A'	1518	1462	21.62
4	A'	1353	1303	69.29
5	A'	1221	1176	127.27
6	A"	1115	1074	122.67

Atom	x (Å)	y (Å)
C1	0.011	0.741
O2	0.011	-0.568
H3	-1.084	0.970
H4	0.930	-0.871

	C1	O2	H3	H4
C1		1.3087	1.1188	1.8552
O2	1.3087		1.8881	0.9673
H3	1.1188	1.8881		2.7286
H4	1.8552	0.9673	2.7286

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3PW91/6-311G**

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	-114.394200
Energy at 298.15K	-114.395604
HF Energy	-114.394200
Nuclear repulsion energy	30.699552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3431	24.51
2	A'	2734	2633	236.51
3	A'	1475	1421	52.71
4	A'	1354	1304	67.04
5	A'	1209	1164	21.91
6	A"	1027	989	34.67

Atom	x (Å)	y (Å)
C1	0.122	0.739
O2	0.122	-0.565
H3	-0.955	1.068
H4	-0.755	-0.989

	C1	O2	H3	H4
C1		1.3040	1.1264	1.9382
O2	1.3040		1.9563	0.9747
H3	1.1264	1.9563		2.0670
H4	1.9382	0.9747	2.0670

Number	Element	Mulliken
1	C	-0.150
2	O	-0.221
3	H	0.091
4	H	0.280

	x	y	z	Total
	0.247	-1.644	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	2.546	-0.538	0.000
y	-0.538	2.560	0.000
z	0.000	0.000	1.600

<r²>	17.196
(<r²>)^1/2	4.147