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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	-151.946103
Energy at 298.15K
HF Energy	-151.946103
Nuclear repulsion energy	52.258202

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	3460	3460	125.37	51.38	0.23	0.38
2	Σ	2092	2092	250.74	14.14	0.30	0.46
3	Σ	1300	1300	25.73	47.46	0.14	0.24
4	Π	552	552	0.84	0.24	0.75	0.86
4	Π	501	501	3.76	0.57	0.75	0.86
5	Π	370	370	25.78	0.31	0.75	0.86
5	Π	448i	448i	116.77	6.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.210
H4	0.000	0.000	-2.315

	C1	C2	O3	H4
C1		1.2670	1.1897	2.3353
C2	1.2670		2.4567	1.0683
O3	1.1897	2.4567		3.5250
H4	2.3353	1.0683	3.5250

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

using model chemistry: B3LYP/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	-151.949352
Energy at 298.15K
HF Energy	-151.949352
Nuclear repulsion energy	52.104363

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'	3320	3320	36.32	86.16	0.30	0.46
2	A'	2072	2072	338.47	9.28	0.65	0.79
3	A'	1244	1244	6.04	40.86	0.14	0.25
4	A'	570	570	68.84	2.53	0.74	0.85
5	A'	506	506	170.93	0.87	0.27	0.43
6	A"	486	486	1.43	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.093	-0.658
O3	-1.088	0.504
H4	2.143	-0.400

	C1	C2	O3	H4
C1		1.3045	1.1773	2.1907
C2	1.3045		2.4712	1.0815
O3	1.1773	2.4712		3.3551
H4	2.1907	1.0815	3.3551

Number	Element	Mulliken
1	C	0.466
2	C	0.317
3	O	-0.181
4	H	-0.602

	x	y	z	Total
	0.000	0.000	-2.181	2.181
CHELPG
AIM
ESP

<r²>	36.747
(<r²>)^1/2	6.062

Number	Element	Mulliken
1	C	0.819
2	C	0.197
3	O	-0.230
4	H	-0.786