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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	-151.781156
Energy at 298.15K
HF Energy	-151.640144
Nuclear repulsion energy	52.222166

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	3525	3525	124.83	43.42	0.22	0.37
2	Σ	2159	2159	230.74	0.44	0.16	0.28
3	Σ	1311	1311	24.78	24.42	0.24	0.39
4	Π	560	560	0.15	1.83	0.75	0.86
4	Π	519	519	9.09	1.61	0.75	0.86
5	Π	412	412	26.42	0.01	0.75	0.86
5	Π	417i	417i	136.54	3.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.211
H4	0.000	0.000	-2.309

	C1	C2	O3	H4
C1		1.2650	1.1940	2.3262
C2	1.2650		2.4590	1.0612
O3	1.1940	2.4590		3.5202
H4	2.3262	1.0612	3.5202

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

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

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	-151.784253
Energy at 298.15K
HF Energy	-151.640748
Nuclear repulsion energy	52.040717

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'	3394	3394	34.46	77.41	0.30	0.47
2	A'	2126	2126	298.60	0.27	0.38	0.56
3	A'	1252	1252	6.94	25.79	0.31	0.48
4	A'	550	550	144.91	10.22	0.29	0.45
5	A'	533	533	92.86	3.71	0.18	0.30
6	A"	496	496	3.07	0.61	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.055
C2	1.139	-0.574
O3	-1.125	0.423
H4	2.166	-0.268

	C1	C2	O3	H4
C1		1.3012	1.1835	2.1901
C2	1.3012		2.4737	1.0721
O3	1.1835	2.4737		3.3628
H4	2.1901	1.0721	3.3628