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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	-151.700758
Energy at 298.15K
HF Energy	-151.142992
Nuclear repulsion energy	52.890011

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	3483	3483	224.96	31.68	0.20	0.33
2	Σ	2457	2457	1606.70	217.12	0.13	0.23
3	Σ	1372	1372	23.50	9.00	0.04	0.07
4	Π	614	614	0.07	0.78	0.75	0.86
4	Π	592	592	12.45	4.82	0.75	0.86
5	Π	458	458	23.65	0.21	0.75	0.86
5	Π	453i	453i	136.75	9.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
C2	0.000	0.000	-1.238
O3	0.000	0.000	1.193
H4	0.000	0.000	-2.294

	C1	C2	O3	H4
C1		1.2675	1.1637	2.3240
C2	1.2675		2.4312	1.0565
O3	1.1637	2.4312		3.4877
H4	2.3240	1.0565	3.4877

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

using model chemistry: MP2=FULL/daug-cc-pVTZ

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	-151.705479
Energy at 298.15K
HF Energy	-151.142261
Nuclear repulsion energy	52.514026

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'	3346	3346	49.53	74.71	0.23	0.37
2	A'	2362	2362	1145.69	612.77	0.10	0.19
3	A'	1246	1246	1.06	54.87	0.55	0.71
4	A'	647	647	174.12	19.72	0.09	0.16
5	A'	583	583	56.30	61.00	0.18	0.31
6	A"	535	535	3.72	25.92	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.004	-0.790
O3	-1.009	0.624
H4	2.050	-0.566

	C1	C2	O3	H4
C1		1.3111	1.1590	2.1412
C2	1.3111		2.4596	1.0696
O3	1.1590	2.4596		3.2819
H4	2.1412	1.0696	3.2819