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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	-151.790403
Energy at 298.15K
HF Energy	-151.647447
Nuclear repulsion energy	52.174187

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	3509	3509	134.37	45.68	0.22	0.37
2	Σ	2137	2137	316.54	11.29	0.11	0.20
3	Σ	1303	1303	28.03	34.21	0.18	0.30
4	Π	550	550	0.52	0.63	0.75	0.86
4	Π	518	518	9.44	2.45	0.75	0.86
5	Π	418	418	33.25	1.47	0.75	0.86
5	Π	408i	408i	164.77	17.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.249
O3	0.000	0.000	1.212
H4	0.000	0.000	-2.312

	C1	C2	O3	H4
C1		1.2670	1.1944	2.3297
C2	1.2670		2.4614	1.0627
O3	1.1944	2.4614		3.5241
H4	2.3297	1.0627	3.5241

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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	-151.793313
Energy at 298.15K
HF Energy	-151.647912
Nuclear repulsion energy	51.998480

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'	3386	3386	40.93	79.22	0.33	0.50
2	A'	2104	2104	382.55	6.47	0.17	0.30
3	A'	1245	1245	7.41	34.93	0.24	0.38
4	A'	532	532	97.86	8.70	0.37	0.54
5	A'	522	522	161.19	5.96	0.07	0.13
6	A"	487	487	1.38	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.056
C2	1.137	-0.580
O3	-1.124	0.428
H4	2.168	-0.283

	C1	C2	O3	H4
C1		1.3028	1.1840	2.1946
C2	1.3028		2.4757	1.0729
O3	1.1840	2.4757		3.3682
H4	2.1946	1.0729	3.3682