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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	-151.809471
Energy at 298.15K
HF Energy	-151.662563
Nuclear repulsion energy	52.128983

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	3479	3479	134.50	47.64	0.22	0.36
2	Σ	2124	2124	329.23	19.06	0.05	0.10
3	Σ	1288	1288	25.79	40.43	0.12	0.21
4	Π	554	554	1.04	0.25	0.75	0.86
4	Π	510	510	3.48	0.79	0.75	0.86
5	Π	340	340	26.87	0.39	0.75	0.86
5	Π	483i	483i	117.30	7.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.251
O3	0.000	0.000	1.212
H4	0.000	0.000	-2.319

	C1	C2	O3	H4
C1		1.2727	1.1912	2.3408
C2	1.2727		2.4639	1.0681
O3	1.1912	2.4639		3.5320
H4	2.3408	1.0681	3.5320

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

using model chemistry: B2PLYP=FULLultrafine/daug-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	-151.813796
Energy at 298.15K
HF Energy	-151.664556
Nuclear repulsion energy	51.920320

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'	3329	3329	31.48	89.19	0.29	0.45
2	A'	2087	2087	388.53	7.71	0.16	0.28
3	A'	1218	1218	5.32	41.05	0.14	0.25
4	A'	598	598	150.55	2.58	0.45	0.62
5	A'	521	521	98.91	1.62	0.35	0.52
6	A"	490	490	1.34	0.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.058
C2	1.105	-0.655
O3	-1.097	0.491
H4	2.142	-0.345

	C1	C2	O3	H4
C1		1.3151	1.1790	2.1796
C2	1.3151		2.4820	1.0823
O3	1.1790	2.4820		3.3448
H4	2.1796	1.0823	3.3448