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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	-151.755566
Energy at 298.15K
HF Energy	-151.755566
Nuclear repulsion energy	52.353581

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	3501	3344	131.33	49.49	0.23	0.37
2	Σ	2138	2042	258.86	8.30	0.59	0.75
3	Σ	1329	1270	24.12	41.54	0.19	0.32
4	Π	561	536	0.15	0.78	0.75	0.86
4	Π	522	499	12.52	2.18	0.75	0.86
5	Π	429	410	30.18	1.00	0.75	0.86
5	Π	316i	302i	165.72	15.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.208
H4	0.000	0.000	-2.310

	C1	C2	O3	H4
C1		1.2647	1.1877	2.3302
C2	1.2647		2.4524	1.0655
O3	1.1877	2.4524		3.5179
H4	2.3302	1.0655	3.5179

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

using model chemistry: PBE1PBE/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	-151.757216
Energy at 298.15K
HF Energy	-151.757216
Nuclear repulsion energy	52.250909

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'	3397	3245	55.42	73.76	0.33	0.50
2	A'	2125	2030	341.10	7.02	0.74	0.85
3	A'	1287	1230	7.39	36.54	0.24	0.39
4	A'	542	518	5.47	6.40	0.68	0.81
5	A'	454	433	246.67	6.58	0.14	0.25
6	A"	493	471	2.56	1.53	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.049
C2	1.079	-0.663
O3	-1.077	0.525
H4	2.143	-0.519

	C1	C2	O3	H4
C1		1.2927	1.1782	2.2172
C2	1.2927		2.4623	1.0740
O3	1.1782	2.4623		3.3858
H4	2.2172	1.0740	3.3858

Number	Element	Mulliken
1	C	0.075
2	C	0.147
3	O	-0.473
4	H	0.251

	x	y	z	Total
	0.000	0.000	-2.221	2.221
CHELPG
AIM
ESP

<r²>	36.582
(<r²>)^1/2	6.048

Number	Element	Mulliken
1	C	0.205
2	C	-0.052
3	O	-0.361
4	H	0.207