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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	-114.425062
Energy at 298.15K	-114.426466
HF Energy	-114.425062
Nuclear repulsion energy	30.336280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3542	47.47
2	A'	2712	2701	180.08
3	A'	1484	1479	19.41
4	A'	1254	1250	20.83
5	A'	1174	1170	148.92
6	A"	1087	1083	114.17

Atom	x (Å)	y (Å)
C1	0.011	0.754
O2	0.011	-0.577
H3	-1.096	0.970
H4	0.944	-0.875

	C1	O2	H3	H4
C1		1.3306	1.1279	1.8771
O2	1.3306		1.9025	0.9794
H3	1.1279	1.9025		2.7509
H4	1.8771	0.9794	2.7509

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: BLYP/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	-114.417283
Energy at 298.15K	-114.418670
HF Energy	-114.417283
Nuclear repulsion energy	30.313457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3244	88.38
2	A'	2606	2596	273.24
3	A'	1435	1430	53.06
4	A'	1270	1265	28.83
5	A'	1142	1137	17.57
6	A"	1005	1001	29.52

Atom	x (Å)	y (Å)
C1	0.123	0.749
O2	0.123	-0.571
H3	-0.962	1.082
H4	-0.766	-1.012

	C1	O2	H3	H4
C1		1.3194	1.1352	1.9727
O2	1.3194		1.9772	0.9931
H3	1.1352	1.9772		2.1032
H4	1.9727	0.9931	2.1032

Number	Element	Mulliken
1	C	-0.151
2	O	-0.198
3	H	0.082
4	H	0.267

	x	y	z	Total
	0.291	-1.662	0.000	1.687
CHELPG
AIM
ESP

	x	y	z
x	2.690	-0.583	0.000
y	-0.583	2.678	0.000
z	0.000	0.000	1.606

<r²>	17.551
(<r²>)^1/2	4.189