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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	-114.397331
Energy at 298.15K	-114.398736
HF Energy	-114.397331
Nuclear repulsion energy	30.502136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3605	3555	49.16
2	A'	2744	2705	181.31
3	A'	1484	1464	19.07
4	A'	1269	1251	33.01
5	A'	1183	1167	150.89
6	A"	1077	1062	110.11

Atom	x (Å)	y (Å)
C1	-0.011	0.749
O2	-0.011	-0.574
H3	1.091	0.972
H4	-0.937	-0.872

	C1	O2	H3	H4
C1		1.3228	1.1241	1.8666
O2	1.3228		1.8986	0.9729
H3	1.1241	1.8986		2.7410
H4	1.8666	0.9729	2.7410

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B97D3/cc-pVTZ

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	-114.390894
Energy at 298.15K	-114.392287
HF Energy	-114.390894
Nuclear repulsion energy	30.458774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3327	47.90
2	A'	2650	2613	253.08
3	A'	1444	1424	47.72
4	A'	1290	1272	34.53
5	A'	1169	1153	29.18
6	A"	1009	994	26.28

Atom	x (Å)	y (Å)
C1	0.123	0.746
O2	0.123	-0.569
H3	-0.958	1.076
H4	-0.762	-0.997

	C1	O2	H3	H4
C1		1.3151	1.1305	1.9549
O2	1.3151		1.9690	0.9829
H3	1.1305	1.9690		2.0831
H4	1.9549	0.9829	2.0831

Number	Element	Mulliken
1	C	-0.182
2	O	-0.123
3	H	0.065
4	H	0.240

	x	y	z	Total
	-0.225	-1.678	0.000	1.693
CHELPG
AIM
ESP

	x	y	z
x	2.976	0.480	0.000
y	0.480	2.924	0.000
z	0.000	0.000	1.920

<r²>	17.451
(<r²>)^1/2	4.177