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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	-151.769455
Energy at 298.15K
HF Energy	-151.151821
Nuclear repulsion energy	52.931837

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	3524	3372	218.11	28.81	0.21	0.34
2	Σ	2457	2351	1562.48	172.90	0.19	0.32
3	Σ	1379	1320	26.61	3.69	0.04	0.08
4	Π	614	587	0.00	1.38	0.75	0.86
4	Π	592	567	14.07	5.46	0.75	0.86
5	Π	446	427	25.27	0.28	0.75	0.86
5	Π	465i	445i	142.84	8.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
C2	0.000	0.000	-1.237
O3	0.000	0.000	1.192
H4	0.000	0.000	-2.293

	C1	C2	O3	H4
C1		1.2658	1.1632	2.3218
C2	1.2658		2.4291	1.0560
O3	1.1632	2.4291		3.4850
H4	2.3218	1.0560	3.4850

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

using model chemistry: MP2=FULL/cc-pVQZ

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	-151.774155
Energy at 298.15K
HF Energy	-151.151179
Nuclear repulsion energy	52.570757

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'	3363	3219	53.53	68.92	0.26	0.42
2	A'	2366	2265	1134.54	555.42	0.12	0.22
3	A'	1255	1201	1.39	53.28	0.46	0.63
4	A'	651	623	180.70	23.01	0.05	0.10
5	A'	585	560	55.74	47.72	0.16	0.27
6	A"	538	515	4.98	30.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.050
C2	0.977	-0.820
O3	-0.986	0.657
H4	2.031	-0.642

	C1	C2	O3	H4
C1		1.3081	1.1582	2.1459
C2	1.3081		2.4568	1.0694
O3	1.1582	2.4568		3.2854
H4	2.1459	1.0694	3.2854