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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	-151.921642
Energy at 298.15K
HF Energy	-151.921642
Nuclear repulsion energy	52.803447

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	3463	3463	123.58	47.84	0.23	0.37
2	Σ	2136	2136	312.85	9.92	0.43	0.61
3	Σ	1332	1332	22.65	45.55	0.14	0.25
4	Π	585	585	0.19	0.25	0.75	0.86
4	Π	543	543	11.05	0.71	0.75	0.86
5	Π	460	460	21.49	0.31	0.75	0.86
5	Π	321i	321i	127.69	7.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.234
O3	0.000	0.000	1.197
H4	0.000	0.000	-2.296

	C1	C2	O3	H4
C1		1.2556	1.1754	2.3172
C2	1.2556		2.4310	1.0617
O3	1.1754	2.4310		3.4927
H4	2.3172	1.0617	3.4927

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-151.923347
Energy at 298.15K
HF Energy	-151.923347
Nuclear repulsion energy	52.688699

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'	3353	3353	52.24	68.96	0.32	0.48
2	A'	2131	2131	404.47	7.66	0.70	0.82
3	A'	1282	1282	4.62	39.62	0.16	0.28
4	A'	581	581	9.89	3.73	0.69	0.82
5	A'	449	449	254.27	1.67	0.13	0.24
6	A"	515	515	4.32	1.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.043
C2	0.979	-0.791
O3	-0.991	0.655
H4	2.049	-0.749

	C1	C2	O3	H4
C1		1.2861	1.1647	2.1968
C2	1.2861		2.4438	1.0709
O3	1.1647	2.4438		3.3484
H4	2.1968	1.0709	3.3484

Number	Element	Mulliken
1	C	0.522
2	C	-0.158
3	O	-0.607
4	H	0.243

	x	y	z	Total
	0.000	0.000	-2.187	2.187
CHELPG
AIM
ESP

<r²>	36.080
(<r²>)^1/2	6.007

Number	Element	Mulliken
1	C	0.675
2	C	-0.343
3	O	-0.546
4	H	0.214