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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	-151.900794
Energy at 298.15K
HF Energy	-151.900794
Nuclear repulsion energy	52.741262

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	3493	3493	134.84	42.29	0.28	0.43
2	Σ	2147	2147	309.74	1.72	0.75	0.86
3	Σ	1340	1340	27.14	32.39	0.24	0.38
4	Π	593	593	0.17	1.37	0.75	0.86
4	Π	543	543	11.74	1.60	0.75	0.86
5	Π	462	462	21.43	0.27	0.75	0.86
5	Π	197i	197i	146.70	6.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.236
O3	0.000	0.000	1.198
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2580	1.1763	2.3197
C2	1.2580		2.4343	1.0617
O3	1.1763	2.4343		3.4960
H4	2.3197	1.0617	3.4960

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

using model chemistry: M06-2X/6-311G**

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	-151.901410
Energy at 298.15K
HF Energy	-151.901410
Nuclear repulsion energy	52.666614

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'	3415	3415	77.45	60.16	0.37	0.54
2	A'	2143	2143	392.52	1.81	0.66	0.80
3	A'	1310	1310	10.06	30.39	0.30	0.47
4	A'	583	583	6.87	5.46	0.64	0.78
5	A'	353	353	248.07	7.19	0.11	0.19
6	A"	523	523	6.18	2.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.040
C2	0.944	-0.824
O3	-0.959	0.707
H4	2.005	-0.951

	C1	C2	O3	H4
C1		1.2797	1.1683	2.2362
C2	1.2797		2.4426	1.0680
O3	1.1683	2.4426		3.3960
H4	2.2362	1.0680	3.3960

Number	Element	Mulliken
1	C	0.243
2	C	-0.167
3	O	-0.257
4	H	0.181

	x	y	z	Total
	0.000	0.000	-2.153	2.153
CHELPG
AIM
ESP

<r²>	36.111
(<r²>)^1/2	6.009

Number	Element	Mulliken
1	C	0.280
2	C	-0.235
3	O	-0.243
4	H	0.198