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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	-150.507652
Energy at 298.15K
HF Energy	-150.240831
Nuclear repulsion energy	52.388021

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	3534	3362	105.38	72.62	0.25	0.40
2	Σ	2059	1959	261.96	339.04	0.34	0.51
3	Σ	1499	1426	14.73	81.55	0.31	0.47
4	Π	670	637	25.36	0.34	0.75	0.86
4	Π	658	626	8.50	0.47	0.75	0.86
5	Π	500	475	18.75	0.00	0.75	0.86
5	Π	100i	95i	226.51	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.244
O3	0.000	0.000	1.207
H4	0.000	0.000	-2.304

	C1	C2	O3	H4
C1		1.2633	1.1881	2.3232
C2	1.2633		2.4514	1.0600
O3	1.1881	2.4514		3.5114
H4	2.3232	1.0600	3.5114

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

using model chemistry: MP2/3-21G*

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	-150.507830
Energy at 298.15K
HF Energy	-150.236629
Nuclear repulsion energy	52.487455

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'	3507	3337	90.23	0.00	0.34	0.51
2	A'	2241	2132	583.33	1122242.00	0.34	0.51
3	A'	1561	1485	92.12	1015020.00	0.33	0.50
4	A'	696	662	31.88	0.00	0.33	0.50
5	A'	225	215	470.34	167668.50	0.35	0.51
6	A"	1889	1797	81981.81	4431829.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.027
C2	0.681	-1.053
O3	-0.713	0.963
H4	1.619	-1.553

	C1	C2	O3	H4
C1		1.2770	1.1769	2.2622
C2	1.2770		2.4515	1.0628
O3	1.1769	2.4515		3.4308
H4	2.2622	1.0628	3.4308