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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	-151.936042
Energy at 298.15K
HF Energy	-151.936042
Nuclear repulsion energy	52.553071

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	3493	3371	116.19	45.33	0.23	0.38
2	Σ	2126	2052	173.92	2.49	0.49	0.66
3	Σ	1316	1270	22.48	31.67	0.22	0.36
4	Π	582	562	0.15	1.67	0.75	0.86
4	Π	538	519	11.42	1.22	0.75	0.86
5	Π	448	432	23.44	0.00	0.75	0.86
5	Π	421i	406i	126.93	3.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.239
O3	0.000	0.000	1.203
H4	0.000	0.000	-2.300

	C1	C2	O3	H4
C1		1.2570	1.1854	2.3179
C2	1.2570		2.4425	1.0608
O3	1.1854	2.4425		3.5033
H4	2.3179	1.0608	3.5033

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-151.938620
Energy at 298.15K
HF Energy	-151.938620
Nuclear repulsion energy	52.398514

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'	3352	3235	38.94	73.72	0.30	0.46
2	A'	2107	2033	257.67	3.48	0.27	0.42
3	A'	1266	1222	6.97	27.90	0.26	0.41
4	A'	577	556	19.47	3.60	0.66	0.79
5	A'	494	477	212.17	4.21	0.19	0.32
6	A"	517	499	4.34	0.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.075	-0.669
O3	-1.072	0.525
H4	2.129	-0.464

	C1	C2	O3	H4
C1		1.2909	1.1743	2.1890
C2	1.2909		2.4567	1.0732
O3	1.1743	2.4567		3.3504
H4	2.1890	1.0732	3.3504

Number	Element	Mulliken
1	C	0.409
2	C	-0.413
3	O	-0.232
4	H	0.235

	x	y	z	Total
	0.000	0.000	-2.083	2.083
CHELPG
AIM
ESP

<r²>	35.954
(<r²>)^1/2	5.996

Number	Element	Mulliken
1	C	0.422
2	C	-0.420
3	O	-0.198
4	H	0.195