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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	-151.610223
Energy at 298.15K
HF Energy	-151.135122
Nuclear repulsion energy	52.829901

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	3538	3371	216.91	41.52	0.22	0.36
2	Σ	2470	2354	1618.44	20.86	0.06	0.12
3	Σ	1403	1337	25.74	4.27	0.02	0.05
4	Π	599	571	0.05	1.63	0.75	0.86
4	Π	574	547	11.78	6.31	0.75	0.86
5	Π	321	306	39.85	2.26	0.75	0.86
5	Π	565i	539i	191.27	17.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
C2	0.000	0.000	-1.239
O3	0.000	0.000	1.195
H4	0.000	0.000	-2.297

	C1	C2	O3	H4
C1		1.2675	1.1660	2.3261
C2	1.2675		2.4334	1.0586
O3	1.1660	2.4334		3.4921
H4	2.3261	1.0586	3.4921

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

using model chemistry: MP2=FULL/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	-151.615446
Energy at 298.15K
HF Energy	-151.132414
Nuclear repulsion energy	52.439907

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'	3358	3199	47.67	80.91	0.25	0.40
2	A'	2430	2315	1253.84	971.04	0.07	0.14
3	A'	1277	1217	9.69	492.33	0.36	0.53
4	A'	633	603	205.84	70.02	0.03	0.06
5	A'	605	577	16.22	184.27	0.27	0.43
6	A"	531	505	5.29	95.76	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.052
C2	0.993	-0.807
O3	-1.000	0.640
H4	2.044	-0.589

	C1	C2	O3	H4
C1		1.3132	1.1602	2.1424
C2	1.3132		2.4633	1.0736
O3	1.1602	2.4633		3.2832
H4	2.1424	1.0736	3.2832