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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	-114.403378
Energy at 298.15K	-114.404794
HF Energy	-114.403378
Nuclear repulsion energy	30.732421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3597	76.27
2	A'	2877	2757	134.87
3	A'	1504	1441	24.09
4	A'	1349	1293	90.76
5	A'	1219	1169	127.16
6	A"	1095	1050	116.02

Atom	x (Å)	y (Å)
C1	0.011	0.741
O2	0.011	-0.569
H3	-1.086	0.977
H4	0.930	-0.874

	C1	O2	H3	H4
C1		1.3096	1.1228	1.8582
O2	1.3096		1.8961	0.9679
H3	1.1228	1.8961		2.7374
H4	1.8582	0.9679	2.7374

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: mPW1PW91/aug-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	-114.395595
Energy at 298.15K	-114.396998
HF Energy	-114.395595
Nuclear repulsion energy	30.635389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3458	17.24
2	A'	2790	2674	196.89
3	A'	1462	1401	53.55
4	A'	1348	1292	74.05
5	A'	1221	1170	28.12
6	A"	1015	973	27.15

Atom	x (Å)	y (Å)
C1	0.122	0.741
O2	0.122	-0.567
H3	-0.957	1.072
H4	-0.758	-0.984

	C1	O2	H3	H4
C1		1.3076	1.1289	1.9367
O2	1.3076		1.9624	0.9742
H3	1.1289	1.9624		2.0661
H4	1.9367	0.9742	2.0661

Number	Element	Mulliken
1	C	0.095
2	O	-0.254
3	H	-0.071
4	H	0.230

	x	y	z	Total
	0.138	-1.648	0.000	1.654
CHELPG
AIM
ESP

	x	y	z
x	3.216	-0.264	0.000
y	-0.264	3.344	0.000
z	0.000	0.000	2.406

<r²>	17.484
(<r²>)^1/2	4.181