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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	-151.774004
Energy at 298.15K
HF Energy	-151.774004
Nuclear repulsion energy	51.824493

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	3405	3384	114.73	54.23	0.23	0.37
2	Σ	2071	2058	219.60	11.34	0.22	0.36
3	Σ	1262	1255	22.25	45.13	0.15	0.26
4	Π	528	525	2.00	0.25	0.75	0.86
4	Π	481	478	2.57	0.84	0.75	0.86
5	Π	336	334	26.38	0.48	0.75	0.86
5	Π	478i	475i	110.00	7.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.257
O3	0.000	0.000	1.220
H4	0.000	0.000	-2.334

	C1	C2	O3	H4
C1		1.2772	1.2001	2.3537
C2	1.2772		2.4773	1.0765
O3	1.2001	2.4773		3.5538
H4	2.3537	1.0765	3.5538

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

using model chemistry: PBEPBEultrafine/aug-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	-151.778249
Energy at 298.15K
HF Energy	-151.778249
Nuclear repulsion energy	51.645871

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'	3241	3221	25.19	94.90	0.30	0.46
2	A'	2032	2020	269.42	7.70	0.65	0.78
3	A'	1205	1198	6.31	39.23	0.15	0.27
4	A'	580	576	136.63	2.03	0.52	0.68
5	A'	506	503	66.07	1.50	0.51	0.68
6	A"	462	460	0.36	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.061
C2	1.151	-0.577
O3	-1.136	0.412
H4	2.177	-0.203

	C1	C2	O3	H4
C1		1.3164	1.1887	2.1928
C2	1.3164		2.4919	1.0914
O3	1.1887	2.4919		3.3691
H4	2.1928	1.0914	3.3691

Number	Element	Mulliken
1	C	0.053
2	C	0.711
3	O	-0.290
4	H	-0.474

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

<r²>	37.170
(<r²>)^1/2	6.097

Number	Element	Mulliken
1	C	0.428
2	C	0.139
3	O	-0.231
4	H	-0.336