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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	-151.105943
Energy at 298.15K
HF Energy	-151.105943
Nuclear repulsion energy	53.042488

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	3598	3281	126.41	59.14	0.26	0.41
2	Σ	2095	1911	174.53	105.77	0.59	0.74
3	Σ	1387	1265	17.52	96.04	0.17	0.29
4	Π	627	572	0.00	0.24	0.75	0.86
4	Π	564	514	5.41	0.00	0.75	0.86
5	Π	303	277	31.95	0.30	0.75	0.86
5	Π	291i	265i	140.87	7.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.024
C2	0.000	0.000	-1.230
O3	0.000	0.000	1.191
H4	0.000	0.000	-2.290

	C1	C2	O3	H4
C1		1.2545	1.1663	2.3142
C2	1.2545		2.4207	1.0597
O3	1.1663	2.4207		3.4805
H4	2.3142	1.0597	3.4805

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

using model chemistry: HF/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	-151.107215
Energy at 298.15K
HF Energy	-151.107215
Nuclear repulsion energy	52.954433

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'	3492	3185	56.90	77.71	0.34	0.51
2	A'	2168	1977	494.18	65.94	0.46	0.63
3	A'	1330	1213	1.32	59.20	0.17	0.29
4	A'	636	580	20.44	13.32	0.60	0.75
5	A'	379	345	367.79	0.93	0.74	0.85
6	A"	551	502	14.37	15.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	0.837	-0.941
O3	-0.865	0.801
H4	1.902	-1.039

	C1	C2	O3	H4
C1		1.2942	1.1485	2.1898
C2	1.2942		2.4359	1.0699
O3	1.1485	2.4359		3.3234
H4	2.1898	1.0699	3.3234

Number	Element	Mulliken
1	C	0.364
2	C	0.243
3	O	-0.281
4	H	-0.326

	x	y	z	Total
	0.000	0.000	-2.249	2.249
CHELPG
AIM
ESP

<r²>	36.028
(<r²>)^1/2	6.002

Number	Element	Mulliken
1	C	0.811
2	C	-0.002
3	O	-0.289
4	H	-0.520