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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	-151.503886
Energy at 298.15K
HF Energy	-151.088446
Nuclear repulsion energy	52.442902

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	3559	3343	223.17	49.04	0.24	0.38
2	Σ	2481	2330	1785.84	25.08	0.04	0.07
3	Σ	1412	1326	30.22	5.20	0.04	0.07
4	Π	602	566	0.08	1.38	0.75	0.86
4	Π	593	557	17.29	7.89	0.75	0.86
5	Π	394	370	39.43	1.56	0.75	0.86
5	Π	518i	487i	206.12	20.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.027
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.204
H4	0.000	0.000	-2.308

	C1	C2	O3	H4
C1		1.2748	1.1771	2.3349
C2	1.2748		2.4519	1.0601
O3	1.1771	2.4519		3.5120
H4	2.3349	1.0601	3.5120

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

using model chemistry: MP2=FULL/6-31+G**

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	-151.509849
Energy at 298.15K
HF Energy	-151.085867
Nuclear repulsion energy	52.025315

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'	3381	3176	44.16	98.87	0.18	0.30
2	A'	2432	2284	1291.66	1671.48	0.09	0.16
3	A'	1278	1200	18.71	1108.67	0.36	0.53
4	A'	682	640	170.57	283.78	0.14	0.25
5	A'	599	562	18.63	283.84	0.37	0.54
6	A"	519	488	3.61	135.72	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.048	-0.755
O3	-1.046	0.582
H4	2.078	-0.447

	C1	C2	O3	H4
C1		1.3238	1.1715	2.1372
C2	1.3238		2.4841	1.0748
O3	1.1715	2.4841		3.2885
H4	2.1372	1.0748	3.2885