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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	-151.774654
Energy at 298.15K
HF Energy	-151.774654
Nuclear repulsion energy	51.837660

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	3398	3398	115.36	54.80	0.23	0.37
2	Σ	2069	2069	217.46	14.77	0.19	0.32
3	Σ	1262	1262	21.88	46.21	0.13	0.24
4	Π	528	528	2.08	0.17	0.75	0.86
4	Π	480	480	2.19	0.62	0.75	0.86
5	Π	329	329	26.03	0.30	0.75	0.86
5	Π	483i	483i	107.76	6.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.257
O3	0.000	0.000	1.220
H4	0.000	0.000	-2.333

	C1	C2	O3	H4
C1		1.2770	1.1998	2.3527
C2	1.2770		2.4768	1.0757
O3	1.1998	2.4768		3.5525
H4	2.3527	1.0757	3.5525

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

using model chemistry: PBEPBE/daug-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	-151.778903
Energy at 298.15K
HF Energy	-151.778903
Nuclear repulsion energy	51.658138

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'	3240	3240	24.86	95.09	0.29	0.46
2	A'	2032	2032	268.64	8.54	0.58	0.74
3	A'	1205	1205	6.21	40.21	0.14	0.24
4	A'	580	580	136.57	1.57	0.64	0.78
5	A'	507	507	66.06	1.28	0.56	0.72
6	A"	464	464	0.35	0.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.061
C2	1.151	-0.578
O3	-1.135	0.413
H4	2.176	-0.205

	C1	C2	O3	H4
C1		1.3162	1.1885	2.1920
C2	1.3162		2.4914	1.0908
O3	1.1885	2.4914		3.3681
H4	2.1920	1.0908	3.3681

Number	Element	Mulliken
1	C	0.765
2	C	-0.047
3	O	-0.196
4	H	-0.522

	x	y	z	Total
	0.000	0.000	-2.051	2.051
CHELPG
AIM
ESP

<r²>	37.153
(<r²>)^1/2	6.095

Number	Element	Mulliken
1	C	0.998
2	C	-0.097
3	O	-0.244
4	H	-0.657