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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	²Π
1	2	yes	CS	²A^"

	hartrees
Energy at 0K	-151.982497
Energy at 298.15K
HF Energy	-151.982497
Nuclear repulsion energy	52.604745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3473	3346	126.16	44.58	0.21	0.35
2	Σ	2098	2022	243.38	3.89	0.66	0.80
3	Σ	1314	1265	26.54	38.16	0.21	0.34
4	Π	561	540	0.13	1.02	0.75	0.86
4	Π	512	494	13.02	2.24	0.75	0.86
5	Π	454	437	27.12	1.01	0.75	0.86
5	Π	324i	313i	158.09	12.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.238
O3	0.000	0.000	1.202
H4	0.000	0.000	-2.299

	C1	C2	O3	H4
C1		1.2562	1.1837	2.3175
C2	1.2562		2.4399	1.0613
O3	1.1837	2.4399		3.5012
H4	2.3175	1.0613	3.5012

All results from a given calculation for HCCO (ketenyl radical)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	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	-151.983797
Energy at 298.15K
HF Energy	-151.983797
Nuclear repulsion energy	52.510313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3373	3250	57.57	68.17	0.31	0.48
2	A'	2086	2010	314.29	3.50	0.75	0.86
3	A'	1281	1234	10.22	34.82	0.26	0.41
4	A'	553	533	4.54	5.38	0.73	0.84
5	A'	425	410	237.44	8.95	0.12	0.21
6	A"	499	481	2.99	1.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.043
C2	1.060	-0.675
O3	-1.061	0.549
H4	2.126	-0.596

	C1	C2	O3	H4
C1		1.2809	1.1751	2.2204
C2	1.2809		2.4489	1.0692
O3	1.1751	2.4489		3.3866
H4	2.2204	1.0692	3.3866

Number	Element	Mulliken
1	C	0.269
2	C	-0.254
3	O	-0.236
4	H	0.220

	x	y	z	Total
	0.000	0.000	-2.181	2.181
CHELPG
AIM
ESP

<r²>	36.361
(<r²>)^1/2	6.030

Number	Element	Mulliken
1	C	0.289
2	C	-0.249
3	O	-0.216
4	H	0.176