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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	-151.840614
Energy at 298.15K
HF Energy	-151.680028
Nuclear repulsion energy	52.507872

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	3492	3492	115.31	38.67	0.28	0.44
2	Σ	2146	2146	275.52	1.18	0.09	0.17
3	Σ	1303	1303	24.54	26.11	0.23	0.37
4	Π	579	579	0.02	1.34	0.75	0.86
4	Π	539	539	10.00	1.82	0.75	0.86
5	Π	415	415	28.66	0.46	0.75	0.86
5	Π	421i	421i	149.08	7.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.204
H4	0.000	0.000	-2.303

	C1	C2	O3	H4
C1		1.2619	1.1837	2.3232
C2	1.2619		2.4455	1.0613
O3	1.1837	2.4455		3.5069
H4	2.3232	1.0613	3.5069

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

using model chemistry: B2PLYP=FULL/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	-151.843664
Energy at 298.15K
HF Energy	-151.680968
Nuclear repulsion energy	52.310555

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	3358	31.96	75.88	0.36	0.53
2	A'	2118	2118	342.28	0.39	0.20	0.34
3	A'	1242	1242	6.78	27.38	0.30	0.46
4	A'	570	570	57.73	7.72	0.47	0.64
5	A'	534	534	200.90	5.96	0.04	0.07
6	A"	511	511	3.51	0.55	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.050
C2	1.070	-0.685
O3	-1.068	0.536
H4	2.123	-0.480

	C1	C2	O3	H4
C1		1.2983	1.1734	2.1880
C2	1.2983		2.4623	1.0728
O3	1.1734	2.4623		3.3487
H4	2.1880	1.0728	3.3487