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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	-114.175240
Energy at 298.15K	-114.176663
HF Energy	-113.800442
Nuclear repulsion energy	30.793011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3624	74.36
2	A'	2911	2758	126.55
3	A'	1549	1468	24.31
4	A'	1385	1312	82.57
5	A'	1251	1185	132.39
6	A"	1116	1057	113.53

Atom	x (Å)	y (Å)
C1	0.011	0.741
O2	0.011	-0.569
H3	-1.082	0.970
H4	0.928	-0.862

	C1	O2	H3	H4
C1		1.3095	1.1168	1.8466
O2	1.3095		1.8878	0.9629
H3	1.1168	1.8878		2.7200
H4	1.8466	0.9629	2.7200

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: CCD/6-31G(2df,p)

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	-114.167915
Energy at 298.15K	-114.169328
HF Energy	-113.792995
Nuclear repulsion energy	30.732502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3548	22.50
2	A'	2836	2686	175.34
3	A'	1520	1440	39.13
4	A'	1386	1313	102.62
5	A'	1281	1214	39.65
6	A"	1037	982	34.98

Atom	x (Å)	y (Å)
C1	0.122	0.740
O2	0.122	-0.567
H3	-0.953	1.060
H4	-0.757	-0.968

	C1	O2	H3	H4
C1		1.3068	1.1221	1.9209
O2	1.3068		1.9499	0.9661
H3	1.1221	1.9499		2.0373
H4	1.9209	0.9661	2.0373