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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	-114.112737
Energy at 298.15K	-114.114153
HF Energy	-113.790009
Nuclear repulsion energy	30.495840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3809	3586	56.65
2	A'	2903	2733	174.50
3	A'	1544	1453	31.58
4	A'	1333	1255	61.17
5	A'	1231	1158	139.73
6	A"	1105	1041	123.16

Atom	x (Å)	y (Å)
C1	0.011	0.751
O2	0.011	-0.576
H3	-1.084	0.967
H4	0.934	-0.867

	C1	O2	H3	H4
C1		1.3270	1.1154	1.8628
O2	1.3270		1.8917	0.9683
H3	1.1154	1.8917		2.7267
H4	1.8628	0.9683	2.7267

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: QCISD/6-31G**

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	-114.104597
Energy at 298.15K	-114.106002
HF Energy	-113.781450
Nuclear repulsion energy	30.443283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3695	3478	10.80
2	A'	2801	2637	241.39
3	A'	1509	1420	44.28
4	A'	1339	1260	76.58
5	A'	1258	1185	46.93
6	A"	1020	960	43.14

Atom	x (Å)	y (Å)
C1	0.123	0.750
O2	0.123	-0.572
H3	-0.957	1.060
H4	-0.758	-0.985

	C1	O2	H3	H4
C1		1.3222	1.1228	1.9457
O2	1.3222		1.9567	0.9727
H3	1.1228	1.9567		2.0543
H4	1.9457	0.9727	2.0543