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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	-151.940941
Energy at 298.15K
HF Energy	-151.940941
Nuclear repulsion energy	52.422398

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	3488	3366	109.13	47.70	0.24	0.38
2	Σ	2112	2038	168.86	2.37	0.49	0.66
3	Σ	1303	1258	21.12	32.15	0.22	0.36
4	Π	577	557	0.02	1.53	0.75	0.86
4	Π	528	509	7.09	1.23	0.75	0.86
5	Π	418	403	27.74	0.04	0.75	0.86
5	Π	444i	428i	126.79	3.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.305

	C1	C2	O3	H4
C1		1.2603	1.1885	2.3224
C2	1.2603		2.4488	1.0621
O3	1.1885	2.4488		3.5109
H4	2.3224	1.0621	3.5109

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-151.944403
Energy at 298.15K
HF Energy	-151.944403
Nuclear repulsion energy	52.223914

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'	3325	3209	26.54	82.02	0.31	0.47
2	A'	2088	2015	248.93	3.96	0.25	0.40
3	A'	1242	1199	6.44	27.64	0.26	0.41
4	A'	581	561	71.30	5.18	0.49	0.65
5	A'	524	506	158.74	3.47	0.23	0.38
6	A"	507	489	2.89	0.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.114	-0.616
O3	-1.104	0.461
H4	2.147	-0.314

	C1	C2	O3	H4
C1		1.3001	1.1763	2.1784
C2	1.3001		2.4654	1.0763
O3	1.1763	2.4654		3.3420
H4	2.1784	1.0763	3.3420

Number	Element	Mulliken
1	C	0.449
2	C	-0.443
3	O	-0.258
4	H	0.253

	x	y	z	Total
	0.000	0.000	-2.045	2.045
CHELPG
AIM
ESP

<r²>	36.038
(<r²>)^1/2	6.003

Number	Element	Mulliken
1	C	0.446
2	C	-0.440
3	O	-0.219
4	H	0.213