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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	-114.126735
Energy at 298.15K	-114.128154
HF Energy	-113.799161
Nuclear repulsion energy	30.523874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3768	3569	78.15
2	A'	2858	2707	181.82
3	A'	1532	1452	27.44
4	A'	1359	1287	78.07
5	A'	1234	1169	122.82
6	A"	1104	1045	117.50

Atom	x (Å)	y (Å)
C1	0.011	0.746
O2	0.011	-0.575
H3	-1.097	0.974
H4	0.942	-0.853

	C1	O2	H3	H4
C1		1.3212	1.1312	1.8504
O2	1.3212		1.9042	0.9712
H3	1.1312	1.9042		2.7374
H4	1.8504	0.9712	2.7374

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCSD/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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	hartrees
Energy at 0K	-114.119217
Energy at 298.15K	-114.120623
HF Energy	-113.791251
Nuclear repulsion energy	30.472953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3470	19.64
2	A'	2762	2617	247.80
3	A'	1495	1416	36.66
4	A'	1360	1289	100.20
5	A'	1245	1179	27.29
6	A"	1019	965	33.87

Atom	x (Å)	y (Å)
C1	0.124	0.745
O2	0.124	-0.572
H3	-0.968	1.068
H4	-0.770	-0.962

	C1	O2	H3	H4
C1		1.3168	1.1388	1.9269
O2	1.3168		1.9705	0.9754
H3	1.1388	1.9705		2.0401
H4	1.9269	0.9754	2.0401