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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	-151.542002
Energy at 298.15K
HF Energy	-151.104704
Nuclear repulsion energy	52.340281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3497	3497	164.65
2	Σ	2263	2263	897.05
3	Σ	1385	1385	33.63
4	Π	599	599	0.16
4	Π	557	557	5.86
5	Π	353	353	28.76
5	Π	494i	494i	129.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.028
C2	0.000	0.000	-1.249
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.320

	C1	C2	O3	H4
C1		1.2776	1.1778	2.3482
C2	1.2776		2.4554	1.0706
O3	1.1778	2.4554		3.5260
H4	2.3482	1.0706	3.5260

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

using model chemistry: MP3=FULL/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	-151.547436
Energy at 298.15K
HF Energy	-151.105333
Nuclear repulsion energy	52.051799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3327	31.27
2	A'	2199	2199	739.40
3	A'	1252	1252	0.78
4	A'	653	653	176.47
5	A'	572	572	58.67
6	A"	513	513	3.02

Atom	x (Å)	y (Å)
C1	0.000	0.058
C2	1.010	-0.803
O3	-1.016	0.629
H4	2.070	-0.564

	C1	C2	O3	H4
C1		1.3270	1.1658	2.1616
C2	1.3270		2.4812	1.0865
O3	1.1658	2.4812		3.3091
H4	2.1616	1.0865	3.3091