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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	-151.808112
Energy at 298.15K
HF Energy	-151.661817
Nuclear repulsion energy	52.112828

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	3485	3352	133.72	47.40	0.22	0.36
2	Σ	2125	2044	332.40	15.81	0.06	0.11
3	Σ	1289	1240	26.20	39.08	0.13	0.24
4	Π	555	533	0.95	0.34	0.75	0.86
4	Π	511	491	3.88	1.00	0.75	0.86
5	Π	344	331	27.34	0.56	0.75	0.86
5	Π	481i	463i	119.48	8.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.252
O3	0.000	0.000	1.213
H4	0.000	0.000	-2.321

	C1	C2	O3	H4
C1		1.2731	1.1915	2.3421
C2	1.2731		2.4646	1.0690
O3	1.1915	2.4646		3.5336
H4	2.3421	1.0690	3.5336

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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	-151.812515
Energy at 298.15K
HF Energy	-151.663834
Nuclear repulsion energy	51.906009

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'	3330	3203	31.63	88.95	0.29	0.45
2	A'	2086	2007	389.86	6.60	0.19	0.33
3	A'	1218	1171	5.39	39.77	0.16	0.28
4	A'	599	576	153.58	3.06	0.36	0.53
5	A'	521	501	96.09	1.91	0.33	0.49
6	A"	488	469	1.36	0.20	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.058
C2	1.106	-0.654
O3	-1.098	0.489
H4	2.143	-0.341

	C1	C2	O3	H4
C1		1.3155	1.1793	2.1802
C2	1.3155		2.4826	1.0830
O3	1.1793	2.4826		3.3457
H4	2.1802	1.0830	3.3457