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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	-151.793156
Energy at 298.15K
HF Energy	-151.653171
Nuclear repulsion energy	52.129860

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	3501	3356	135.66	42.24	0.26	0.41
2	Σ	2145	2056	267.39	0.75	0.18	0.31
3	Σ	1302	1248	25.12	25.59	0.24	0.38
4	Π	568	545	0.00	1.89	0.75	0.86
4	Π	528	506	8.60	1.75	0.75	0.86
5	Π	431	413	22.84	0.00	0.75	0.86
5	Π	407i	390i	126.72	3.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.251
O3	0.000	0.000	1.212
H4	0.000	0.000	-2.321

	C1	C2	O3	H4
C1		1.2732	1.1905	2.3432
C2	1.2732		2.4636	1.0700
O3	1.1905	2.4636		3.5337
H4	2.3432	1.0700	3.5337

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

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	-151.797003
Energy at 298.15K
HF Energy	-151.654533
Nuclear repulsion energy	51.928082

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'	3340	3201	31.72	88.20	0.33	0.50
2	A'	2111	2024	333.98	0.11	0.36	0.53
3	A'	1231	1179	5.34	26.88	0.29	0.45
4	A'	592	568	131.78	11.21	0.32	0.48
5	A'	528	506	105.53	3.08	0.17	0.30
6	A"	500	479	3.03	0.62	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.057
C2	1.095	-0.670
O3	-1.089	0.508
H4	2.140	-0.377

	C1	C2	O3	H4
C1		1.3145	1.1785	2.1833
C2	1.3145		2.4814	1.0849
O3	1.1785	2.4814		3.3476
H4	2.1833	1.0849	3.3476