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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	-151.862157
Energy at 298.15K
HF Energy	-151.862157
Nuclear repulsion energy	52.438494

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	3517	3339	108.96	47.54	0.23	0.38
2	Σ	2145	2037	178.60	2.48	0.45	0.62
3	Σ	1335	1267	24.70	30.86	0.25	0.40
4	Π	566	538	0.30	1.86	0.75	0.86
4	Π	518	492	12.77	1.39	0.75	0.86
5	Π	447	424	22.94	0.00	0.75	0.86
5	Π	347i	330i	139.92	3.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.305

	C1	C2	O3	H4
C1		1.2592	1.1884	2.3228
C2	1.2592		2.4476	1.0635
O3	1.1884	2.4476		3.5111
H4	2.3228	1.0635	3.5111

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

using model chemistry: B1B95/6-31G*

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	-151.864105
Energy at 298.15K
HF Energy	-151.864105
Nuclear repulsion energy	52.326442

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'	3404	3232	40.17	74.53	0.31	0.47
2	A'	2130	2022	264.97	3.21	0.29	0.46
3	A'	1292	1227	8.12	27.72	0.30	0.46
4	A'	550	522	6.98	3.92	0.75	0.86
5	A'	481	457	231.32	7.67	0.20	0.33
6	A"	498	473	3.69	0.76	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.049
C2	1.104	-0.618
O3	-1.097	0.478
H4	2.156	-0.410

	C1	C2	O3	H4
C1		1.2893	1.1780	2.2041
C2	1.2893		2.4584	1.0724
O3	1.1780	2.4584		3.3720
H4	2.2041	1.0724	3.3720

Number	Element	Mulliken
1	C	0.307
2	C	-0.166
3	O	-0.384
4	H	0.243

	x	y	z	Total
	0.000	0.000	-2.178	2.178
CHELPG
AIM
ESP

<r²>	36.059
(<r²>)^1/2	6.005

Number	Element	Mulliken
1	C	0.405
2	C	-0.275
3	O	-0.356
4	H	0.226