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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	-27.753076
Energy at 298.15K
HF Energy	-27.753076
Nuclear repulsion energy	25.887998

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	3450	3332	131.39	41.44	0.35	0.52
2	Σ	2123	2050	256.24	3.22	0.70	0.82
3	Σ	1298	1254	30.46	37.30	0.26	0.41
4	Π	535	517	3.23	0.42	0.75	0.86
4	Π	484	467	0.17	0.71	0.75	0.86
5	Π	448	433	50.18	7.36	0.75	0.86
5	Π	375i	362i	177.05	30.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.025
C2	0.000	0.000	-1.274
O3	0.000	0.000	1.230
H4	0.000	0.000	-2.348

	C1	C2	O3	H4
C1		1.2991	1.2041	2.3734
C2	1.2991		2.5033	1.0742
O3	1.2041	2.5033		3.5775
H4	2.3734	1.0742	3.5775

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

using model chemistry: B3LYP/CEP-31G*

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	-27.758115
Energy at 298.15K
HF Energy	-27.758115
Nuclear repulsion energy	25.820198

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'	3252	3140	6.59	107.30	0.35	0.52
2	A'	2071	2000	367.36	8.34	0.22	0.36
3	A'	1204	1163	4.24	28.59	0.30	0.46
4	A'	625	604	161.77	19.96	0.36	0.53
5	A'	492	475	76.49	4.36	0.53	0.69
6	A"	459	443	0.16	0.15	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.075
C2	1.141	-0.654
O3	-1.124	0.463
H4	2.150	-0.233

	C1	C2	O3	H4
C1		1.3535	1.1895	2.1717
C2	1.3535		2.5255	1.0933
O3	1.1895	2.5255		3.3473
H4	2.1717	1.0933	3.3473

Number	Element	Mulliken
1	C	-0.312
2	C	-0.130
3	O	0.026
4	H	0.415

	x	y	z	Total
	0.000	0.000	-2.163	2.163
CHELPG
AIM
ESP

<r²>	31.203
(<r²>)^1/2	5.586

Number	Element	Mulliken
1	C	0.023
2	C	-0.298
3	O	0.052
4	H	0.223