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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	-151.843900
Energy at 298.15K
HF Energy	-151.843900
Nuclear repulsion energy	52.227988

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	3448	3448	103.11	45.54	0.24	0.38
2	Σ	2102	2102	161.91	1.11	0.57	0.72
3	Σ	1279	1279	19.76	31.29	0.22	0.36
4	Π	561	561	0.02	1.58	0.75	0.86
4	Π	517	517	7.21	1.31	0.75	0.86
5	Π	423	423	25.49	0.02	0.75	0.86
5	Π	470i	470i	120.06	3.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.211
H4	0.000	0.000	-2.312

	C1	C2	O3	H4
C1		1.2656	1.1927	2.3304
C2	1.2656		2.4583	1.0648
O3	1.1927	2.4583		3.5231
H4	2.3304	1.0648	3.5231

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

using model chemistry: B97D3/6-31G(2df,p)

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	-151.847916
Energy at 298.15K
HF Energy	-151.847916
Nuclear repulsion energy	52.017292

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'	3273	3273	20.68	81.74	0.31	0.47
2	A'	2063	2063	220.55	2.87	0.27	0.42
3	A'	1219	1219	6.55	27.61	0.25	0.40
4	A'	585	585	115.55	6.12	0.36	0.53
5	A'	523	523	88.32	2.47	0.39	0.56
6	A"	496	496	2.41	0.46	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.055
C2	1.131	-0.596
O3	-1.118	0.438
H4	2.155	-0.253

	C1	C2	O3	H4
C1		1.3051	1.1817	2.1771
C2	1.3051		2.4753	1.0802
O3	1.1817	2.4753		3.3451
H4	2.1771	1.0802	3.3451

Number	Element	Mulliken
1	C	0.434
2	C	-0.428
3	O	-0.233
4	H	0.228

	x	y	z	Total
	0.000	0.000	-1.998	1.998
CHELPG
AIM
ESP

<r²>	36.227
(<r²>)^1/2	6.019

Number	Element	Mulliken
1	C	0.418
2	C	-0.420
3	O	-0.193
4	H	0.195