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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	-151.886979
Energy at 298.15K
HF Energy	-151.701593
Nuclear repulsion energy	52.603028

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	3473	3473	129.59	45.67	0.22	0.36
2	Σ	2129	2129	331.08	17.73	0.05	0.10
3	Σ	1301	1301	23.89	40.44	0.12	0.21
4	Π	569	569	0.92	0.23	0.75	0.86
4	Π	525	525	7.55	1.18	0.75	0.86
5	Π	446	446	22.07	0.26	0.75	0.86
5	Π	387i	387i	117.79	7.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.239
O3	0.000	0.000	1.202
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2592	1.1820	2.3175
C2	1.2592		2.4412	1.0584
O3	1.1820	2.4412		3.4996
H4	2.3175	1.0584	3.4996

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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	-151.889612
Energy at 298.15K
HF Energy	-151.702510
Nuclear repulsion energy	52.430439

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'	3353	3353	42.53	78.15	0.29	0.45
2	A'	2103	2103	387.34	8.30	0.15	0.26
3	A'	1243	1243	5.91	40.46	0.15	0.26
4	A'	569	569	25.61	3.23	0.74	0.85
5	A'	499	499	223.50	1.82	0.06	0.11
6	A"	506	506	1.83	0.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	1.083	-0.658
O3	-1.078	0.510
H4	2.128	-0.436

	C1	C2	O3	H4
C1		1.2943	1.1716	2.1831
C2	1.2943		2.4563	1.0689
O3	1.1716	2.4563		3.3427
H4	2.1831	1.0689	3.3427