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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	-114.258931
Energy at 298.15K	-114.260352
HF Energy	-113.838147
Nuclear repulsion energy	30.862239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3766	3583	107.54
2	A'	2978	2833	108.80
3	A'	1521	1447	17.06
4	A'	1358	1292	83.81
5	A'	1215	1156	142.58
6	A"	1122	1068	113.20

Atom	x (Å)	y (Å)
C1	0.010	0.739
O2	0.010	-0.568
H3	-1.065	0.976
H4	0.930	-0.862

	C1	O2	H3	H4
C1		1.3073	1.1005	1.8468
O2	1.3073		1.8816	0.9657
H3	1.1005	1.8816		2.7127
H4	1.8468	0.9657	2.7127

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: MP2=FULL/aug-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	-114.250875
Energy at 298.15K	-114.252287
HF Energy	-113.829830
Nuclear repulsion energy	30.770545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3483	25.70
2	A'	2892	2752	162.94
3	A'	1491	1419	43.08
4	A'	1362	1296	81.24
5	A'	1241	1181	47.41
6	A"	1048	997	25.03

Atom	x (Å)	y (Å)
C1	0.121	0.739
O2	0.121	-0.567
H3	-0.938	1.062
H4	-0.763	-0.966

	C1	O2	H3	H4
C1		1.3061	1.1072	1.9209
O2	1.3061		1.9425	0.9704
H3	1.1072	1.9425		2.0349
H4	1.9209	0.9704	2.0349