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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	²Π
1	2	no	CS	²A^"

	hartrees
Energy at 0K	-27.715947
Energy at 298.15K
HF Energy	-27.715947
Nuclear repulsion energy	25.781341

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	3429	3341	91.03	51.90	0.22	0.36
2	Σ	1942	1893	97.72	1.82	0.42	0.59
3	Σ	1205	1175	28.49	42.09	0.23	0.37
4	Π	508	495	7.38	0.66	0.75	0.86
4	Π	496	483	42.11	2.58	0.75	0.86
5	Π	459	447	0.17	1.21	0.75	0.86
5	Π	55	54	174.86	14.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.004
C2	0.000	0.000	-1.268
O3	0.000	0.000	1.239
H4	0.000	0.000	-2.335

	C1	C2	O3	H4
C1		1.2722	1.2350	2.3393
C2	1.2722		2.5072	1.0671
O3	1.2350	2.5072		3.5743
H4	2.3393	1.0671	3.5743

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

using model chemistry: B3LYP/CEP-121G

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	-27.715948
Energy at 298.15K
HF Energy	-27.715948
Nuclear repulsion energy	25.777518

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'	3411	3324	78.65	51.99	0.35	0.52
2	A'	1935	1886	110.63	5.90	0.24	0.38
3	A'	1205	1174	26.54	39.33	0.35	0.52
4	A'	507	494	10.85	34.01	0.35	0.51
5	A'	94	91	182.97	11.73	0.60	0.75
6	A"	461	449	0.46	15.29	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.025
C2	1.230	-0.320
O3	-1.210	0.260
H4	2.299	-0.312

	C1	C2	O3	H4
C1		1.2775	1.2328	2.3236
C2	1.2775		2.5082	1.0689
O3	1.2328	2.5082		3.5555
H4	2.3236	1.0689	3.5555

Number	Element	Mulliken
1	C	-0.048
2	C	-0.227
3	O	-0.014
4	H	0.289

	x	y	z	Total
	0.000	0.000	-2.510	2.510
CHELPG
AIM
ESP

<r²>	31.414
(<r²>)^1/2	5.605

Number	Element	Mulliken
1	C	0.036
2	C	-0.260
3	O	-0.016
4	H	0.241