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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	-151.770072
Energy at 298.15K
HF Energy	-151.770072
Nuclear repulsion energy	52.360586

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	3485	3351	127.48	51.37	0.23	0.37
2	Σ	2134	2052	269.03	11.27	0.41	0.58
3	Σ	1320	1269	23.65	46.33	0.14	0.25
4	Π	564	543	0.69	0.31	0.75	0.86
4	Π	515	495	4.62	0.67	0.75	0.86
5	Π	362	348	26.56	0.41	0.75	0.86
5	Π	425i	408i	119.49	7.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.207
H4	0.000	0.000	-2.315

	C1	C2	O3	H4
C1		1.2675	1.1846	2.3372
C2	1.2675		2.4520	1.0697
O3	1.1846	2.4520		3.5217
H4	2.3372	1.0697	3.5217

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	-151.773059
Energy at 298.15K
HF Energy	-151.773059
Nuclear repulsion energy	52.211405

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'	3348	3219	40.92	83.53	0.30	0.46
2	A'	2117	2036	359.68	8.68	0.72	0.84
3	A'	1263	1214	5.04	39.38	0.16	0.27
4	A'	574	552	39.12	3.01	0.75	0.86
5	A'	496	477	205.20	1.26	0.15	0.26
6	A"	494	475	2.10	0.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.065	-0.699
O3	-1.065	0.545
H4	2.126	-0.484

	C1	C2	O3	H4
C1		1.3035	1.1730	2.1927
C2	1.3035		2.4664	1.0821
O3	1.1730	2.4664		3.3525
H4	2.1927	1.0821	3.3525

Number	Element	Mulliken
1	C	0.049
2	C	0.687
3	O	-0.327
4	H	-0.410

	x	y	z	Total
	0.000	0.000	-2.164	2.164
CHELPG
AIM
ESP

<r²>	36.577
(<r²>)^1/2	6.048

Number	Element	Mulliken
1	C	0.409
2	C	0.139
3	O	-0.269
4	H	-0.279