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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	-114.390296
Energy at 298.15K	-114.391713
HF Energy	-114.390296
Nuclear repulsion energy	30.764701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3595	77.95
2	A'	2870	2749	137.82
3	A'	1502	1439	24.54
4	A'	1352	1295	94.85
5	A'	1217	1165	124.42
6	A"	1098	1052	114.49

Atom	x (Å)	y (Å)
C1	0.011	0.740
O2	0.011	-0.568
H3	-1.086	0.974
H4	0.929	-0.875

	C1	O2	H3	H4
C1		1.3080	1.1221	1.8573
O2	1.3080		1.8924	0.9673
H3	1.1221	1.8924		2.7344
H4	1.8573	0.9673	2.7344

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B1B95/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	-114.382542
Energy at 298.15K	-114.383946
HF Energy	-114.382542
Nuclear repulsion energy	30.668808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3461	17.43
2	A'	2784	2667	201.25
3	A'	1462	1400	53.68
4	A'	1350	1293	75.77
5	A'	1216	1165	28.95
6	A"	1017	974	28.16

Atom	x (Å)	y (Å)
C1	0.122	0.741
O2	0.122	-0.566
H3	-0.958	1.067
H4	-0.756	-0.984

	C1	O2	H3	H4
C1		1.3063	1.1281	1.9357
O2	1.3063		1.9573	0.9734
H3	1.1281	1.9573		2.0606
H4	1.9357	0.9734	2.0606

Number	Element	Mulliken
1	C	0.159
2	O	-0.226
3	H	-0.139
4	H	0.206

	x	y	z	Total
	0.163	-1.657	0.000	1.665
CHELPG
AIM
ESP

	x	y	z
x	3.233	-0.270	0.000
y	-0.270	3.337	0.000
z	0.000	0.000	2.395

<r²>	17.460
(<r²>)^1/2	4.178