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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	-151.906450
Energy at 298.15K
HF Energy	-151.906450
Nuclear repulsion energy	52.747694

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	3493	3353	120.14	43.71	0.27	0.43
2	Σ	2134	2049	228.13	2.62	0.67	0.80
3	Σ	1329	1276	25.30	32.61	0.23	0.38
4	Π	584	561	0.08	1.38	0.75	0.86
4	Π	539	518	15.41	1.71	0.75	0.86
5	Π	466	447	19.11	0.12	0.75	0.86
5	Π	304i	292i	139.81	6.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.235
O3	0.000	0.000	1.198
H4	0.000	0.000	-2.295

	C1	C2	O3	H4
C1		1.2549	1.1786	2.3152
C2	1.2549		2.4335	1.0603
O3	1.1786	2.4335		3.4938
H4	2.3152	1.0603	3.4938

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

using model chemistry: B1B95/6-311G**

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	-151.907805
Energy at 298.15K
HF Energy	-151.907805
Nuclear repulsion energy	52.637318

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'	3382	3247	50.66	70.07	0.35	0.52
2	A'	2127	2042	309.52	3.16	0.50	0.67
3	A'	1289	1238	8.59	29.35	0.29	0.44
4	A'	572	549	6.01	4.29	0.75	0.85
5	A'	422	405	235.94	6.48	0.15	0.27
6	A"	513	492	4.62	1.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.043
C2	1.024	-0.729
O3	-1.029	0.598
H4	2.091	-0.664

	C1	C2	O3	H4
C1		1.2825	1.1691	2.2074
C2	1.2825		2.4445	1.0695
O3	1.1691	2.4445		3.3657
H4	2.2074	1.0695	3.3657

Number	Element	Mulliken
1	C	0.207
2	C	-0.139
3	O	-0.229
4	H	0.162

	x	y	z	Total
	0.000	0.000	-2.065	2.065
CHELPG
AIM
ESP

<r²>	35.975
(<r²>)^1/2	5.998

Number	Element	Mulliken
1	C	0.237
2	C	-0.207
3	O	-0.213
4	H	0.184