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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	-151.956072
Energy at 298.15K
HF Energy	-151.956072
Nuclear repulsion energy	52.107328

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	3403	3395	113.71	46.21	0.21	0.35
2	Σ	2039	2034	202.12	2.82	0.41	0.58
3	Σ	1260	1257	24.89	36.93	0.21	0.35
4	Π	533	532	0.73	0.93	0.75	0.86
4	Π	487	486	9.39	2.32	0.75	0.86
5	Π	435	434	28.56	1.13	0.75	0.86
5	Π	384i	383i	149.05	12.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
C2	0.000	0.000	-1.249
O3	0.000	0.000	1.214
H4	0.000	0.000	-2.316

	C1	C2	O3	H4
C1		1.2655	1.1979	2.3323
C2	1.2655		2.4633	1.0668
O3	1.1979	2.4633		3.5301
H4	2.3323	1.0668	3.5301

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

using model chemistry: BLYP/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	-151.958446
Energy at 298.15K
HF Energy	-151.958446
Nuclear repulsion energy	51.966856

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'	3266	3258	34.27	80.44	0.32	0.49
2	A'	2009	2004	252.58	2.56	0.75	0.85
3	A'	1220	1216	9.43	33.95	0.25	0.40
4	A'	524	523	7.09	5.82	0.64	0.78
5	A'	499	497	205.76	8.86	0.08	0.15
6	A"	474	473	0.94	0.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.052
C2	1.147	-0.552
O3	-1.134	0.408
H4	2.186	-0.264

	C1	C2	O3	H4
C1		1.2966	1.1882	2.2087
C2	1.2966		2.4747	1.0780
O3	1.1882	2.4747		3.3870
H4	2.2087	1.0780	3.3870

Number	Element	Mulliken
1	C	0.243
2	C	-0.242
3	O	-0.210
4	H	0.208

	x	y	z	Total
	0.000	0.000	-2.099	2.099
CHELPG
AIM
ESP

<r²>	36.893
(<r²>)^1/2	6.074

Number	Element	Mulliken
1	C	0.251
2	C	-0.229
3	O	-0.188
4	H	0.166