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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	-151.751184
Energy at 298.15K
HF Energy	-151.751184
Nuclear repulsion energy	51.839868

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	3430	3383	108.17	48.88	0.22	0.36
2	Σ	2093	2065	150.63	0.63	0.57	0.73
3	Σ	1276	1258	19.91	29.73	0.25	0.40
4	Π	536	529	0.00	1.88	0.75	0.86
4	Π	492	485	7.13	1.44	0.75	0.86
5	Π	401	396	24.70	0.00	0.75	0.86
5	Π	420i	414i	126.49	3.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
C2	0.000	0.000	-1.256
O3	0.000	0.000	1.220
H4	0.000	0.000	-2.328

	C1	C2	O3	H4
C1		1.2736	1.2030	2.3448
C2	1.2736		2.4766	1.0712
O3	1.2030	2.4766		3.5478
H4	2.3448	1.0712	3.5478

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

using model chemistry: PBEPBEultrafine/6-31G**

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	-151.754574
Energy at 298.15K
HF Energy	-151.754574
Nuclear repulsion energy	51.680071

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'	3277	3233	24.99	84.47	0.30	0.47
2	A'	2057	2029	202.08	2.02	0.32	0.49
3	A'	1225	1209	6.68	27.12	0.29	0.45
4	A'	552	545	167.64	10.58	0.31	0.47
5	A'	514	507	26.40	2.39	0.61	0.76
6	A"	471	465	1.25	0.50	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.059
C2	1.172	-0.523
O3	-1.153	0.366
H4	2.189	-0.148

	C1	C2	O3	H4
C1		1.3087	1.1928	2.1992
C2	1.3087		2.4889	1.0843
O3	1.1928	2.4889		3.3815
H4	2.1992	1.0843	3.3815

Number	Element	Mulliken
1	C	0.268
2	C	-0.090
3	O	-0.360
4	H	0.182

	x	y	z	Total
	0.000	0.000	-2.006	2.006
CHELPG
AIM
ESP

<r²>	36.672
(<r²>)^1/2	6.056

Number	Element	Mulliken
1	C	0.362
2	C	-0.210
3	O	-0.323
4	H	0.171