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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	-151.885570
Energy at 298.15K
HF Energy	-151.698150
Nuclear repulsion energy	52.618172

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	130.42	44.39	0.22	0.36
2	Σ	2133	2133	333.64	12.97	0.07	0.13
3	Σ	1303	1303	23.52	38.65	0.13	0.24
4	Π	572	572	0.56	0.23	0.75	0.86
4	Π	533	533	9.05	1.00	0.75	0.86
5	Π	440	440	22.88	0.41	0.75	0.86
5	Π	386i	386i	121.87	8.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.239
O3	0.000	0.000	1.201
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2593	1.1811	2.3186
C2	1.2593		2.4404	1.0592
O3	1.1811	2.4404		3.4997
H4	2.3186	1.0592	3.4997

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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	-151.888274
Energy at 298.15K
HF Energy	-151.699148
Nuclear repulsion energy	52.445611

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'	3353	3353	44.08	73.98	0.31	0.47
2	A'	2109	2109	389.82	6.17	0.20	0.33
3	A'	1244	1244	5.71	38.55	0.17	0.29
4	A'	574	574	38.78	3.38	0.71	0.83
5	A'	512	512	213.47	2.41	0.04	0.09
6	A"	508	508	2.38	0.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.050
C2	1.065	-0.686
O3	-1.064	0.538
H4	2.117	-0.487

	C1	C2	O3	H4
C1		1.2947	1.1705	2.1838
C2	1.2947		2.4559	1.0701
O3	1.1705	2.4559		3.3416
H4	2.1838	1.0701	3.3416