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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	-22.191953
Energy at 298.15K	-22.193369
HF Energy	-22.191953
Nuclear repulsion energy	17.623884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4079	3677	101.59
2	A'	3175	2862	154.43
3	A'	1582	1426	69.99
4	A'	1316	1186	226.69
5	A'	1263	1138	135.64
6	A"	1087	980	226.48

Atom	x (Å)	y (Å)
C1	0.012	0.764
O2	0.012	-0.580
H3	-1.061	1.019
H4	0.888	-0.965

	C1	O2	H3	H4
C1		1.3434	1.1029	1.9382
O2	1.3434		1.9253	0.9565
H3	1.1029	1.9253		2.7809
H4	1.9382	0.9565	2.7809

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: HF/CEP-31G

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	-22.178061
Energy at 298.15K	-22.179458
HF Energy	-22.178061
Nuclear repulsion energy	17.535134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3966	3575	19.35
2	A'	3019	2721	281.91
3	A'	1550	1397	99.66
4	A'	1305	1176	182.51
5	A'	1259	1135	81.93
6	A"	981	884	68.68

Atom	x (Å)	y (Å)
C1	0.118	0.767
O2	0.118	-0.577
H3	-0.950	1.094
H4	-0.705	-1.075

	C1	O2	H3	H4
C1		1.3444	1.1172	2.0175
O2	1.3444		1.9834	0.9618
H3	1.1172	1.9834		2.1825
H4	2.0175	0.9618	2.1825

Number	Element	Mulliken
1	C	-0.066
2	O	-0.445
3	H	0.089
4	H	0.422

	x	y	z	Total
	0.186	-1.105	0.000	1.120
CHELPG
AIM
ESP

	x	y	z
x	1.994	-0.597	0.000
y	-0.597	2.323	0.000
z	0.000	0.000	1.554

<r²>	15.982
(<r²>)^1/2	3.998