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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	-151.956318
Energy at 298.15K
HF Energy	-151.956318
Nuclear repulsion energy	52.178211

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	3386	3368	108.94	49.34	0.24	0.38
2	Σ	2033	2022	220.25	10.24	0.24	0.39
3	Σ	1259	1253	23.20	44.24	0.16	0.27
4	Π	541	538	1.31	0.15	0.75	0.86
4	Π	500	497	7.97	0.94	0.75	0.86
5	Π	433	431	21.66	0.41	0.75	0.86
5	Π	410i	407i	114.41	8.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.212
H4	0.000	0.000	-2.314

	C1	C2	O3	H4
C1		1.2647	1.1953	2.3310
C2	1.2647		2.4601	1.0663
O3	1.1953	2.4601		3.5263
H4	2.3310	1.0663	3.5263

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-151.959459
Energy at 298.15K
HF Energy	-151.959459
Nuclear repulsion energy	52.022615

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'	3240	3222	29.96	81.29	0.32	0.48
2	A'	2007	1996	270.89	7.12	0.65	0.79
3	A'	1210	1203	7.34	38.63	0.16	0.28
4	A'	562	559	113.32	2.46	0.59	0.74
5	A'	514	511	98.06	1.53	0.32	0.49
6	A"	478	475	0.89	0.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.134	-0.584
O3	-1.121	0.433
H4	2.167	-0.274

	C1	C2	O3	H4
C1		1.3004	1.1840	2.1913
C2	1.3004		2.4738	1.0784
O3	1.1840	2.4738		3.3632
H4	2.1913	1.0784	3.3632

Number	Element	Mulliken
1	C	0.420
2	C	-0.137
3	O	-0.541
4	H	0.257

	x	y	z	Total
	0.000	0.000	-2.086	2.086
CHELPG
AIM
ESP

<r²>	36.857
(<r²>)^1/2	6.071

Number	Element	Mulliken
1	C	0.576
2	C	-0.314
3	O	-0.478
4	H	0.217