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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	-151.802943
Energy at 298.15K
HF Energy	-151.802943
Nuclear repulsion energy	52.704864

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	3487	3346	132.10	44.66	0.21	0.34
2	Σ	2138	2052	260.19	4.52	0.72	0.83
3	Σ	1331	1278	23.76	38.21	0.21	0.34
4	Π	569	546	0.12	0.98	0.75	0.86
4	Π	518	497	10.18	1.81	0.75	0.86
5	Π	431	413	30.72	1.14	0.75	0.86
5	Π	314i	302i	158.50	12.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.236
O3	0.000	0.000	1.199
H4	0.000	0.000	-2.299

	C1	C2	O3	H4
C1		1.2570	1.1784	2.3199
C2	1.2570		2.4355	1.0628
O3	1.1784	2.4355		3.4983
H4	2.3199	1.0628	3.4983

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

using model chemistry: PBE1PBE/TZVP

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	-151.804066
Energy at 298.15K
HF Energy	-151.804066
Nuclear repulsion energy	52.622859

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'	3398	3261	66.21	65.30	0.31	0.47
2	A'	2130	2044	331.01	4.00	0.75	0.85
3	A'	1300	1247	9.14	34.79	0.27	0.42
4	A'	562	539	4.72	6.49	0.67	0.81
5	A'	403	387	239.19	8.61	0.13	0.24
6	A"	504	484	3.86	2.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.043
C2	1.020	-0.729
O3	-1.027	0.605
H4	2.090	-0.727

	C1	C2	O3	H4
C1		1.2795	1.1707	2.2277
C2	1.2795		2.4436	1.0700
O3	1.1707	2.4436		3.3900
H4	2.2277	1.0700	3.3900

Number	Element	Mulliken
1	C	0.265
2	C	-0.262
3	O	-0.220
4	H	0.218

	x	y	z	Total
	0.000	0.000	-2.146	2.146
CHELPG
AIM
ESP

<r²>	36.195
(<r²>)^1/2	6.016

Number	Element	Mulliken
1	C	0.291
2	C	-0.269
3	O	-0.202
4	H	0.180