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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	-151.681237
Energy at 298.15K
HF Energy	-151.581363
Nuclear repulsion energy	51.593129

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	3520	3520	101.55	49.28	0.22	0.36
2	Σ	2048	2048	138.27	0.21	0.58	0.73
3	Σ	1249	1249	35.87	25.97	0.26	0.42
4	Π	494	494	1.99	1.08	0.75	0.86
4	Π	463	463	0.54	1.14	0.75	0.86
5	Π	422	422	35.91	0.63	0.75	0.86
5	Π	299i	299i	160.62	6.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.008
C2	0.000	0.000	-1.259
O3	0.000	0.000	1.229
H4	0.000	0.000	-2.322

	C1	C2	O3	H4
C1		1.2667	1.2211	2.3297
C2	1.2667		2.4878	1.0630
O3	1.2211	2.4878		3.5508
H4	2.3297	1.0630	3.5508

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

using model chemistry: B2PLYP/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	-151.681837
Energy at 298.15K
HF Energy	-151.579766
Nuclear repulsion energy	51.517142

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'	3470	3470	62.57	59.57	0.29	0.45
2	A'	2035	2035	191.31	2.85	0.28	0.44
3	A'	1239	1239	26.13	23.59	0.43	0.60
4	A'	507	507	22.97	6.59	0.34	0.50
5	A'	362	362	181.66	9.47	0.23	0.37
6	A"	467	467	0.06	0.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.044
C2	1.218	-0.358
O3	-1.197	0.256
H4	2.267	-0.158

	C1	C2	O3	H4
C1		1.2829	1.2158	2.2759
C2	1.2829		2.4922	1.0674
O3	1.2158	2.4922		3.4887
H4	2.2759	1.0674	3.4887

Number	Element	Mulliken
1	C	0.123
2	C	-0.057
3	O	-0.333
4	H	0.267

	x	y	z	Total
	0.000	0.000	-2.521	2.521
CHELPG
AIM
ESP

<r²>	37.197
(<r²>)^1/2	6.099

Number	Element	Mulliken
1	C	0.231
2	C	-0.117
3	O	-0.328
4	H	0.215