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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	-114.128125
Energy at 298.15K	-114.129541
HF Energy	-113.798953
Nuclear repulsion energy	30.467009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3609	78.50
2	A'	2853	2737	183.87
3	A'	1528	1466	25.10
4	A'	1336	1282	62.68
5	A'	1227	1178	127.88
6	A"	1098	1053	117.76

Atom	x (Å)	y (Å)
C1	0.011	0.748
O2	0.011	-0.576
H3	-1.098	0.974
H4	0.943	-0.852

	C1	O2	H3	H4
C1		1.3246	1.1316	1.8517
O2	1.3246		1.9062	0.9716
H3	1.1316	1.9062		2.7383
H4	1.8517	0.9716	2.7383

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-114.120596
Energy at 298.15K	-114.122000
HF Energy	-113.791075
Nuclear repulsion energy	30.420577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3657	3509	19.26
2	A'	2758	2646	250.19
3	A'	1491	1430	38.09
4	A'	1339	1285	82.98
5	A'	1238	1188	31.48
6	A"	1013	972	33.08

Atom	x (Å)	y (Å)
C1	0.124	0.747
O2	0.124	-0.573
H3	-0.969	1.067
H4	-0.771	-0.961

	C1	O2	H3	H4
C1		1.3201	1.1391	1.9284
O2	1.3201		1.9713	0.9757
H3	1.1391	1.9713		2.0378
H4	1.9284	0.9757	2.0378