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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	-27.159308
Energy at 298.15K
HF Energy	-27.159308
Nuclear repulsion energy	26.605938

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	3603	3255	103.93	56.68	0.26	0.41
2	Σ	2021	1826	109.52	106.46	0.40	0.57
3	Σ	1363	1231	15.67	96.72	0.25	0.40
4	Π	614	555	0.02	0.92	0.75	0.86
4	Π	544	491	6.70	0.21	0.75	0.86
5	Π	390	352	43.04	1.34	0.75	0.86
5	Π	74	67	186.90	12.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.232
O3	0.000	0.000	1.197
H4	0.000	0.000	-2.291

	C1	C2	O3	H4
C1		1.2511	1.1778	2.3098
C2	1.2511		2.4289	1.0587
O3	1.1778	2.4289		3.4876
H4	2.3098	1.0587	3.4876

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

using model chemistry: HF/CEP-121G*

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	-27.159432
Energy at 298.15K
HF Energy	-27.159432
Nuclear repulsion energy	26.614812

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'	3545	3202	66.58	71.99	0.26	0.42
2	A'	2067	1867	300.70	111.15	0.26	0.41
3	A'	1341	1211	7.48	66.57	0.26	0.41
4	A'	606	547	8.67	41.36	0.49	0.66
5	A'	237	214	337.92	13.44	0.55	0.71
6	A"	532	481	12.21	65.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.042
C2	0.960	-0.798
O3	-0.972	0.685
H4	2.013	-0.943

	C1	C2	O3	H4
C1		1.2765	1.1653	2.2416
C2	1.2765		2.4362	1.0628
O3	1.1653	2.4362		3.4005
H4	2.2416	1.0628	3.4005

Number	Element	Mulliken
1	C	0.217
2	C	-0.337
3	O	-0.241
4	H	0.361

	x	y	z	Total
	0.000	0.000	-2.277	2.277
CHELPG
AIM
ESP

<r²>	30.141
(<r²>)^1/2	5.490

Number	Element	Mulliken
1	C	0.447
2	C	-0.468
3	O	-0.239
4	H	0.260