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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	-114.368844
Energy at 298.15K	-114.370259
HF Energy	-114.368844
Nuclear repulsion energy	30.635086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3580	52.34
2	A'	2817	2700	172.28
3	A'	1519	1456	28.61
4	A'	1353	1297	69.96
5	A'	1211	1161	128.36
6	A"	1101	1055	121.46

Atom	x (Å)	y (Å)
C1	0.011	0.745
O2	0.011	-0.571
H3	-1.091	0.965
H4	0.935	-0.869

	C1	O2	H3	H4
C1		1.3155	1.1239	1.8594
O2	1.3155		1.8904	0.9707
H3	1.1239	1.8904		2.7328
H4	1.8594	0.9707	2.7328

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	-114.360796
Energy at 298.15K	-114.362198
HF Energy	-114.360796
Nuclear repulsion energy	30.595569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3400	24.48
2	A'	2720	2607	248.64
3	A'	1478	1417	53.49
4	A'	1364	1307	62.42
5	A'	1222	1171	29.17
6	A"	1022	979	39.43

Atom	x (Å)	y (Å)
C1	0.122	0.743
O2	0.122	-0.565
H3	-0.961	1.066
H4	-0.753	-1.002

	C1	O2	H3	H4
C1		1.3082	1.1304	1.9522
O2	1.3082		1.9579	0.9784
H3	1.1304	1.9579		2.0781
H4	1.9522	0.9784	2.0781

Number	Element	Mulliken
1	C	-0.065
2	O	-0.387
3	H	0.091
4	H	0.361

	x	y	z	Total
	0.388	-1.627	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	2.446	-0.614	0.000
y	-0.614	2.392	0.000
z	0.000	0.000	1.372

<r²>	17.144
(<r²>)^1/2	4.140