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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	-151.773693
Energy at 298.15K
HF Energy	-151.638004
Nuclear repulsion energy	52.205397

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	3523	3344	118.81	42.81	0.23	0.38
2	Σ	2159	2049	227.63	0.42	0.16	0.27
3	Σ	1311	1245	25.23	24.27	0.24	0.39
4	Π	558	530	0.12	1.78	0.75	0.86
4	Π	517	491	8.51	1.60	0.75	0.86
5	Π	405	385	28.47	0.04	0.75	0.86
5	Π	432i	410i	140.77	4.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.017
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.212
H4	0.000	0.000	-2.311

	C1	C2	O3	H4
C1		1.2650	1.1944	2.3283
C2	1.2650		2.4594	1.0633
O3	1.1944	2.4594		3.5227
H4	2.3283	1.0633	3.5227

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

using model chemistry: B2PLYP/6-31G*

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	-151.776924
Energy at 298.15K
HF Energy	-151.638717
Nuclear repulsion energy	52.016732

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'	3391	3219	32.37	77.59	0.31	0.47
2	A'	2124	2016	297.29	0.27	0.42	0.59
3	A'	1252	1188	7.35	25.56	0.32	0.48
4	A'	556	528	203.17	11.13	0.21	0.34
5	A'	535	508	40.69	2.84	0.43	0.60
6	A"	495	470	2.85	0.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.055
C2	1.140	-0.573
O3	-1.126	0.422
H4	2.169	-0.266

	C1	C2	O3	H4
C1		1.3017	1.1840	2.1924
C2	1.3017		2.4745	1.0737
O3	1.1840	2.4745		3.3656
H4	2.1924	1.0737	3.3656

Number	Element	Mulliken
1	C	0.295
2	C	-0.165
3	O	-0.372
4	H	0.242

	x	y	z	Total
	0.000	0.000	-2.213	2.213
CHELPG
AIM
ESP

<r²>	36.383
(<r²>)^1/2	6.032

Number	Element	Mulliken
1	C	0.393
2	C	-0.271
3	O	-0.339
4	H	0.217