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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	-151.889161
Energy at 298.15K
HF Energy	-151.889161
Nuclear repulsion energy	52.292928

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	3431	3382	111.03	46.70	0.20	0.34
2	Σ	2080	2051	218.54	3.28	0.52	0.68
3	Σ	1276	1258	22.99	37.41	0.21	0.34
4	Π	541	533	0.60	0.85	0.75	0.86
4	Π	493	485	6.19	1.73	0.75	0.86
5	Π	414	408	30.38	1.31	0.75	0.86
5	Π	401i	395i	150.65	12.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.246
O3	0.000	0.000	1.209
H4	0.000	0.000	-2.311

	C1	C2	O3	H4
C1		1.2643	1.1907	2.3294
C2	1.2643		2.4550	1.0651
O3	1.1907	2.4550		3.5201
H4	2.3294	1.0651	3.5201

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

using model chemistry: B97D3/TZVP

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	-151.891859
Energy at 298.15K
HF Energy	-151.891859
Nuclear repulsion energy	52.138359

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'	3286	3239	30.21	80.89	0.33	0.49
2	A'	2051	2021	269.86	3.22	0.75	0.86
3	A'	1229	1212	8.17	33.73	0.25	0.40
4	A'	535	528	31.19	7.77	0.52	0.68
5	A'	508	501	185.48	7.23	0.06	0.11
6	A"	481	474	1.52	0.69	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.127	-0.589
O3	-1.116	0.440
H4	2.167	-0.311

	C1	C2	O3	H4
C1		1.2969	1.1812	2.1977
C2	1.2969		2.4675	1.0769
O3	1.1812	2.4675		3.3682
H4	2.1977	1.0769	3.3682

Number	Element	Mulliken
1	C	0.281
2	C	-0.267
3	O	-0.209
4	H	0.195

	x	y	z	Total
	0.000	0.000	-2.085	2.085
CHELPG
AIM
ESP

<r²>	36.570
(<r²>)^1/2	6.047

Number	Element	Mulliken
1	C	0.280
2	C	-0.266
3	O	-0.185
4	H	0.170