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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	-151.996587
Energy at 298.15K
HF Energy	-151.996587
Nuclear repulsion energy	52.682385

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	3461	3353	117.91	45.87	0.23	0.38
2	Σ	2089	2024	245.45	5.28	0.64	0.78
3	Σ	1310	1269	23.88	40.40	0.17	0.30
4	Π	568	550	0.24	0.67	0.75	0.86
4	Π	526	510	12.10	1.09	0.75	0.86
5	Π	456	442	19.23	0.17	0.75	0.86
5	Π	352i	341i	123.38	5.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.237
O3	0.000	0.000	1.200
H4	0.000	0.000	-2.296

	C1	C2	O3	H4
C1		1.2556	1.1810	2.3154
C2	1.2556		2.4366	1.0597
O3	1.1810	2.4366		3.4964
H4	2.3154	1.0597	3.4964

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

using model chemistry: B3LYP/cc-pVQZ

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	-151.998585
Energy at 298.15K
HF Energy	-151.998585
Nuclear repulsion energy	52.556165

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'	3339	3235	44.69	75.11	0.31	0.48
2	A'	2079	2014	325.28	5.12	0.74	0.85
3	A'	1264	1224	6.61	34.85	0.20	0.33
4	A'	567	549	10.97	3.96	0.75	0.86
5	A'	476	461	227.53	2.39	0.14	0.24
6	A"	503	488	2.81	0.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.053	-0.693
O3	-1.054	0.554
H4	2.113	-0.548

	C1	C2	O3	H4
C1		1.2870	1.1702	2.1950
C2	1.2870		2.4491	1.0698
O3	1.1702	2.4491		3.3536
H4	2.1950	1.0698	3.3536

Number	Element	Mulliken
1	C	0.377
2	C	-0.272
3	O	-0.260
4	H	0.155

	x	y	z	Total
	0.000	0.000	-2.119	2.119
CHELPG
AIM
ESP

<r²>	36.231
(<r²>)^1/2	6.019

Number	Element	Mulliken
1	C	0.346
2	C	-0.266
3	O	-0.236
4	H	0.156