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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	-151.097410
Energy at 298.15K
HF Energy	-151.097410
Nuclear repulsion energy	53.177654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3615	3615	202.61
2	Σ	2340	2340	879.20
3	Σ	1409	1409	19.70
4	Π	649	649	0.44
4	Π	607	607	10.42
5	Π	209	209	39.33
5	Π	393i	393i	157.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.032
C2	0.000	0.000	-1.232
O3	0.000	0.000	1.186
H4	0.000	0.000	-2.290

	C1	C2	O3	H4
C1		1.2642	1.1536	2.3228
C2	1.2642		2.4178	1.0586
O3	1.1536	2.4178		3.4764
H4	2.3228	1.0586	3.4764

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

using model chemistry: ROHF/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	-151.100798
Energy at 298.15K
HF Energy	-151.100798
Nuclear repulsion energy	52.928753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3450	47.26
2	A'	2306	2306	966.67
3	A'	1291	1291	0.24
4	A'	686	686	104.50
5	A'	486	486	311.32
6	A"	577	577	17.79

Atom	x (Å)	y (Å)
C1	0.000	0.049
C2	0.724	-1.048
O3	-0.768	0.890
H4	1.795	-1.127

	C1	C2	O3	H4
C1		1.3145	1.1383	2.1464
C2	1.3145		2.4453	1.0739
O3	1.1383	2.4453		3.2614
H4	2.1464	1.0739	3.2614

Number	Element	Mulliken
1	C	0.321
2	C	0.302
3	O	-0.293
4	H	-0.329

	x	y	z	Total
	0.000	0.000	-2.472	2.472
CHELPG
AIM
ESP

<r²>	36.044
(<r²>)^1/2	6.004

Number	Element	Mulliken
1	C	0.802
2	C	-0.026
3	O	-0.303
4	H	-0.473