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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	-114.362216
Energy at 298.15K	-114.363631
HF Energy	-114.362216
Nuclear repulsion energy	30.611091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3510	47.80
2	A'	2835	2713	174.42
3	A'	1536	1470	31.20
4	A'	1352	1294	67.57
5	A'	1226	1173	127.19
6	A"	1107	1059	122.36

Atom	x (Å)	y (Å)
C1	0.011	0.745
O2	0.011	-0.571
H3	-1.090	0.963
H4	0.938	-0.871

	C1	O2	H3	H4
C1		1.3162	1.1227	1.8632
O2	1.3162		1.8886	0.9743
H3	1.1227	1.8886		2.7347
H4	1.8632	0.9743	2.7347

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: B3PW91/6-31G*

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	-114.353950
Energy at 298.15K	-114.355354
HF Energy	-114.353950
Nuclear repulsion energy	30.567659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3462	3312	29.16
2	A'	2734	2615	254.76
3	A'	1492	1427	55.33
4	A'	1365	1306	57.70
5	A'	1242	1188	28.83
6	A"	1027	983	40.22

Atom	x (Å)	y (Å)
C1	0.123	0.744
O2	0.123	-0.565
H3	-0.960	1.066
H4	-0.756	-1.007

	C1	O2	H3	H4
C1		1.3085	1.1294	1.9582
O2	1.3085		1.9573	0.9831
H3	1.1294	1.9573		2.0823
H4	1.9582	0.9831	2.0823

Number	Element	Mulliken
1	C	-0.105
2	O	-0.467
3	H	0.127
4	H	0.445

	x	y	z	Total
	0.394	-1.630	0.000	1.677
CHELPG
AIM
ESP

	x	y	z
x	2.419	-0.613	0.000
y	-0.613	2.362	0.000
z	0.000	0.000	1.350

<r²>	17.165
(<r²>)^1/2	4.143