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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	-151.871273
Energy at 298.15K
HF Energy	-151.871273
Nuclear repulsion energy	52.421774

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	3501	3349	125.63	49.82	0.23	0.37
2	Σ	2130	2038	245.49	8.02	0.54	0.70
3	Σ	1330	1272	26.54	41.15	0.20	0.33
4	Π	559	535	0.14	0.79	0.75	0.86
4	Π	521	498	16.15	2.56	0.75	0.86
5	Π	454	434	24.77	0.68	0.75	0.86
5	Π	312i	298i	161.58	14.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.243
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.306

	C1	C2	O3	H4
C1		1.2611	1.1877	2.3246
C2	1.2611		2.4488	1.0636
O3	1.1877	2.4488		3.5124
H4	2.3246	1.0636	3.5124

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

using model chemistry: B1B95/6-31+G**

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	-151.872872
Energy at 298.15K
HF Energy	-151.872872
Nuclear repulsion energy	52.314794

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'	3397	3250	52.44	74.41	0.34	0.50
2	A'	2115	2024	331.95	6.70	0.72	0.84
3	A'	1289	1233	8.43	36.50	0.23	0.38
4	A'	541	518	5.61	5.50	0.70	0.82
5	A'	448	428	245.41	6.72	0.14	0.25
6	A"	492	471	2.18	1.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.048
C2	1.092	-0.638
O3	-1.088	0.501
H4	2.151	-0.470

	C1	C2	O3	H4
C1		1.2895	1.1780	2.2121
C2	1.2895		2.4589	1.0720
O3	1.1780	2.4589		3.3805
H4	2.2121	1.0720	3.3805

Number	Element	Mulliken
1	C	0.123
2	C	0.115
3	O	-0.475
4	H	0.237

	x	y	z	Total
	0.000	0.000	-2.251	2.251
CHELPG
AIM
ESP

<r²>	36.472
(<r²>)^1/2	6.039

Number	Element	Mulliken
1	C	0.245
2	C	-0.079
3	O	-0.366
4	H	0.200