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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	-114.334532
Energy at 298.15K	-114.335936
HF Energy	-114.334532
Nuclear repulsion energy	30.522222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3525	50.29
2	A'	2744	2711	150.64
3	A'	1468	1450	20.54
4	A'	1285	1269	46.93
5	A'	1172	1158	131.29
6	A"	1081	1068	107.02

Atom	x (Å)	y (Å)
C1	-0.004	0.729
O2	-0.004	-0.580
H3	0.972	1.133
H4	-0.921	-0.868

	C1	O2	H3	H4
C1		1.3085	1.0559	1.8414
O2	1.3085		1.9710	0.9619
H3	1.0559	1.9710		2.7544
H4	1.8414	0.9619	2.7544

All results from a given calculation for HOCH (hydroxycarbene)

using model chemistry: PBEPBE/Def2TZVPP

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	-114.327521
Energy at 298.15K	-114.328911
HF Energy	-114.327521
Nuclear repulsion energy	30.466302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3288	57.80
2	A'	2656	2624	217.23
3	A'	1428	1410	48.17
4	A'	1303	1288	35.71
5	A'	1154	1140	20.48
6	A"	1009	996	26.32

Atom	x (Å)	y (Å)
C1	0.117	0.736
O2	0.117	-0.574
H3	-0.861	1.156
H4	-0.773	-0.974

	C1	O2	H3	H4
C1		1.3100	1.0646	1.9272
O2	1.3100		1.9879	0.9757
H3	1.0646	1.9879		2.1317
H4	1.9272	0.9757	2.1317

Number	Element	Mulliken
1	C	-0.216
2	O	-0.128
3	H	0.085
4	H	0.259

	x	y	z	Total
	-0.207	-1.784	0.000	1.796
CHELPG
AIM
ESP

	x	y	z
x	3.144	0.452	0.000
y	0.452	3.132	0.000
z	0.000	0.000	2.107

<r²>	17.604
(<r²>)^1/2	4.196