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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	-151.571638
Energy at 298.15K
HF Energy	-151.100207
Nuclear repulsion energy	52.764599

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	3559	3362	224.06	29.65	0.22	0.36
2	Σ	2485	2347	1287.88	76.95	0.30	0.46
3	Σ	1396	1319	30.26	1.41	0.01	0.01
4	Π	627	592	0.92	2.51	0.75	0.86
4	Π	607	573	17.88	5.78	0.75	0.86
5	Π	445	421	27.82	0.02	0.75	0.86
5	Π	513i	484i	150.86	5.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
C2	0.000	0.000	-1.240
O3	0.000	0.000	1.196
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2679	1.1685	2.3264
C2	1.2679		2.4364	1.0584
O3	1.1685	2.4364		3.4948
H4	2.3264	1.0584	3.4948

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

using model chemistry: MP2/6-31G(2df,p)

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	-151.577020
Energy at 298.15K
HF Energy	-151.098945
Nuclear repulsion energy	52.333461

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'	3376	3189	48.92	66.76	0.29	0.45
2	A'	2391	2259	955.80	487.43	0.14	0.25
3	A'	1258	1188	2.23	109.10	0.38	0.55
4	A'	671	634	185.61	42.03	0.07	0.13
5	A'	604	570	29.32	60.77	0.19	0.32
6	A"	552	521	7.50	31.83	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.050
C2	0.986	-0.819
O3	-0.995	0.654
H4	2.041	-0.613

	C1	C2	O3	H4
C1		1.3142	1.1637	2.1462
C2	1.3142		2.4683	1.0752
O3	1.1637	2.4683		3.2896
H4	2.1462	1.0752	3.2896