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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	-151.866343
Energy at 298.15K
HF Energy	-151.698106
Nuclear repulsion energy	52.596291

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	3480	3480	130.68	44.44	0.22	0.36
2	Σ	2131	2131	333.94	13.02	0.07	0.13
3	Σ	1301	1301	23.53	38.69	0.13	0.24
4	Π	570	570	0.62	0.22	0.75	0.86
4	Π	530	530	8.44	0.98	0.75	0.86
5	Π	436	436	23.50	0.44	0.75	0.86
5	Π	393i	393i	121.82	8.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.240
O3	0.000	0.000	1.202
H4	0.000	0.000	-2.299

	C1	C2	O3	H4
C1		1.2600	1.1815	2.3197
C2	1.2600		2.4415	1.0597
O3	1.1815	2.4415		3.5011
H4	2.3197	1.0597	3.5011

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-151.869197
Energy at 298.15K
HF Energy	-151.699062
Nuclear repulsion energy	52.412378

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'	3347	3347	42.75	74.77	0.31	0.47
2	A'	2105	2105	389.72	6.08	0.20	0.33
3	A'	1240	1240	5.63	38.57	0.17	0.29
4	A'	575	575	51.81	3.39	0.68	0.81
5	A'	516	516	200.84	2.32	0.05	0.10
6	A"	506	506	2.27	0.31	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	1.070	-0.681
O3	-1.068	0.531
H4	2.120	-0.468

	C1	C2	O3	H4
C1		1.2963	1.1709	2.1822
C2	1.2963		2.4576	1.0708
O3	1.1709	2.4576		3.3404
H4	2.1822	1.0708	3.3404

Number	Element	Mulliken
1	C	0.503
2	C	-0.160
3	O	-0.603
4	H	0.261

	x	y	z	Total
	0.000	0.000	-2.178	2.178
CHELPG
AIM
ESP

<r²>	36.411
(<r²>)^1/2	6.034

Number	Element	Mulliken
1	C	0.658
2	C	-0.347
3	O	-0.533
4	H	0.221