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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	-151.987352
Energy at 298.15K
HF Energy	-151.987352
Nuclear repulsion energy	52.498156

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	3458	3337	112.55	51.81	0.24	0.39
2	Σ	2081	2008	235.59	12.22	0.37	0.54
3	Σ	1296	1251	23.03	46.48	0.14	0.24
4	Π	563	543	1.61	0.16	0.75	0.86
4	Π	513	495	4.66	0.56	0.75	0.86
5	Π	419	405	24.51	0.29	0.75	0.86
5	Π	403i	389i	116.12	6.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.241
O3	0.000	0.000	1.204
H4	0.000	0.000	-2.303

	C1	C2	O3	H4
C1		1.2594	1.1859	2.3214
C2	1.2594		2.4452	1.0621
O3	1.1859	2.4452		3.5073
H4	2.3214	1.0621	3.5073

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-151.990415
Energy at 298.15K
HF Energy	-151.990415
Nuclear repulsion energy	52.329787

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'	3310	3195	31.41	84.83	0.31	0.47
2	A'	2065	1993	311.90	9.02	0.71	0.83
3	A'	1239	1196	6.10	39.49	0.15	0.26
4	A'	573	553	58.98	2.77	0.74	0.85
5	A'	513	496	176.66	1.14	0.20	0.34
6	A"	495	478	1.33	0.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.106	-0.624
O3	-1.097	0.471
H4	2.144	-0.347

	C1	C2	O3	H4
C1		1.2973	1.1736	2.1811
C2	1.2973		2.4601	1.0745
O3	1.1736	2.4601		3.3427
H4	2.1811	1.0745	3.3427

Number	Element	Mulliken
1	C	0.522
2	C	-0.373
3	O	-0.416
4	H	0.268

	x	y	z	Total
	0.000	0.000	-2.106	2.106
CHELPG
AIM
ESP

<r²>	36.360
(<r²>)^1/2	6.030

Number	Element	Mulliken
1	C	0.372
2	C	-0.413
3	O	-0.260
4	H	0.301