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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	-151.845020
Energy at 298.15K
HF Energy	-151.682911
Nuclear repulsion energy	52.514269

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	3500	3500	129.20	39.13	0.28	0.43
2	Σ	2144	2144	279.00	1.27	0.09	0.16
3	Σ	1303	1303	23.93	26.41	0.23	0.37
4	Π	580	580	0.01	1.35	0.75	0.86
4	Π	540	540	11.20	1.88	0.75	0.86
5	Π	443	443	23.76	0.26	0.75	0.86
5	Π	374i	374i	139.93	6.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.204
H4	0.000	0.000	-2.302

	C1	C2	O3	H4
C1		1.2617	1.1837	2.3221
C2	1.2617		2.4454	1.0604
O3	1.1837	2.4454		3.5058
H4	2.3221	1.0604	3.5058

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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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	-151.847369
Energy at 298.15K
HF Energy	-151.683193
Nuclear repulsion energy	52.325441

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'	3364	3364	40.55	74.85	0.36	0.52
2	A'	2119	2119	341.03	0.49	0.16	0.27
3	A'	1245	1245	6.93	27.67	0.30	0.46
4	A'	563	563	8.46	4.98	0.70	0.83
5	A'	495	495	240.63	8.37	0.08	0.14
6	A"	512	512	3.72	0.62	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.049
C2	1.064	-0.691
O3	-1.063	0.546
H4	2.121	-0.513

	C1	C2	O3	H4
C1		1.2964	1.1738	2.1944
C2	1.2964		2.4612	1.0718
O3	1.1738	2.4612		3.3561
H4	2.1944	1.0718	3.3561