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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	-151.498215
Energy at 298.15K
HF Energy	-151.088853
Nuclear repulsion energy	52.490728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3560	3313	160.33
2	Σ	2286	2127	840.02
3	Σ	1410	1312	43.62
4	Π	567	527	0.37
4	Π	532	495	4.85
5	Π	333	310	45.37
5	Π	519i	483i	182.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.244
O3	0.000	0.000	1.204
H4	0.000	0.000	-2.304

	C1	C2	O3	H4
C1		1.2661	1.1814	2.3264
C2	1.2661		2.4475	1.0603
O3	1.1814	2.4475		3.5078
H4	2.3264	1.0603	3.5078

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

using model chemistry: MP3/6-31+G**

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	-151.502002
Energy at 298.15K
HF Energy	-151.087328
Nuclear repulsion energy	52.288073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3422	3184	43.88
2	A'	2266	2108	785.23
3	A'	1327	1235	12.66
4	A'	593	552	9.94
5	A'	545	507	255.42
6	A"	501	466	2.91

Atom	x (Å)	y (Å)
C1	0.000	0.056
C2	1.076	-0.687
O3	-1.071	0.525
H4	2.113	-0.414

	C1	C2	O3	H4
C1		1.3082	1.1694	2.1646
C2	1.3082		2.4662	1.0716
O3	1.1694	2.4662		3.3199
H4	2.1646	1.0716	3.3199