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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	-151.596238
Energy at 298.15K
HF Energy	-151.119403
Nuclear repulsion energy	52.703623

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	3518	3331	208.76	32.79	0.29	0.45
2	Σ	2468	2338	1428.31	46.74	0.23	0.37
3	Σ	1392	1318	24.08	1.45	0.02	0.03
4	Π	631	598	0.91	2.14	0.75	0.86
4	Π	609	577	17.19	6.26	0.75	0.86
5	Π	407	386	33.33	0.52	0.75	0.86
5	Π	510i	483i	181.90	10.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.030
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.197
H4	0.000	0.000	-2.305

	C1	C2	O3	H4
C1		1.2726	1.1671	2.3350
C2	1.2726		2.4396	1.0624
O3	1.1671	2.4396		3.5020
H4	2.3350	1.0624	3.5020

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

using model chemistry: MP2=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	-151.602024
Energy at 298.15K
HF Energy	-151.118264
Nuclear repulsion energy	52.270258

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	3162	40.32	74.94	0.31	0.47
2	A'	2402	2275	1060.52	730.50	0.10	0.18
3	A'	1253	1187	2.89	260.40	0.36	0.53
4	A'	688	651	202.89	94.11	0.08	0.15
5	A'	608	576	11.68	96.67	0.27	0.42
6	A"	545	516	6.27	53.29	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.052
C2	0.959	-0.856
O3	-0.972	0.688
H4	2.022	-0.680

	C1	C2	O3	H4
C1		1.3204	1.1619	2.1508
C2	1.3204		2.4725	1.0778
O3	1.1619	2.4725		3.2923
H4	2.1508	1.0778	3.2923