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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	-150.512603
Energy at 298.15K
HF Energy	-150.240840
Nuclear repulsion energy	52.393185

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	3350	105.40	72.59	0.25	0.40
2	Σ	2060	1953	262.65	338.76	0.34	0.51
3	Σ	1499	1421	14.82	81.42	0.31	0.47
4	Π	669	634	25.32	0.34	0.75	0.86
4	Π	658	624	8.41	0.47	0.75	0.86
5	Π	500	474	18.79	0.00	0.75	0.86
5	Π	106i	101i	226.50	0.98	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		1.2631	1.1881	2.3230
C2	1.2631		2.4511	1.0599
O3	1.1881	2.4511		3.5111
H4	2.3230	1.0599	3.5111

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

using model chemistry: MP2=FULL/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	-150.512784
Energy at 298.15K
HF Energy	-150.236682
Nuclear repulsion energy	52.492004

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'	3508	3326	90.43	0.00	0.34	0.51
2	A'	2239	2123	581.61	1187096.00	0.34	0.51
3	A'	1561	1480	89.12	1081610.00	0.33	0.50
4	A'	695	659	31.43	0.00	0.33	0.50
5	A'	227	215	466.36	145944.40	0.35	0.52
6	A"	1890	1792	82834.55	4243760.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.027
C2	0.681	-1.053
O3	-0.713	0.964
H4	1.617	-1.555

	C1	C2	O3	H4
C1		1.2766	1.1769	2.2627
C2	1.2766		2.4512	1.0626
O3	1.1769	2.4512		3.4314
H4	2.2627	1.0626	3.4314