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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	-151.872643
Energy at 298.15K
HF Energy	-151.705676
Nuclear repulsion energy	52.562027

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	3490	3490	128.59	41.85	0.22	0.36
2	Σ	2127	2127	313.54	4.74	0.07	0.14
3	Σ	1299	1299	23.55	32.37	0.18	0.30
4	Π	567	567	0.38	0.78	0.75	0.86
4	Π	526	526	10.21	1.72	0.75	0.86
5	Π	444	444	25.23	0.53	0.75	0.86
5	Π	385i	385i	133.32	9.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.241
O3	0.000	0.000	1.203
H4	0.000	0.000	-2.300

	C1	C2	O3	H4
C1		1.2608	1.1825	2.3200
C2	1.2608		2.4432	1.0593
O3	1.1825	2.4432		3.5025
H4	2.3200	1.0593	3.5025

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

using model chemistry: B2PLYP/Def2TZVPP

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	-151.875435
Energy at 298.15K
HF Energy	-151.706491
Nuclear repulsion energy	52.383993

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'	3354	3354	41.04	75.85	0.31	0.47
2	A'	2103	2103	371.98	2.14	0.20	0.33
3	A'	1241	1241	5.74	33.71	0.23	0.37
4	A'	573	573	44.86	5.67	0.51	0.68
5	A'	514	514	205.82	4.92	0.02	0.04
6	A"	506	506	2.79	0.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.050
C2	1.074	-0.677
O3	-1.071	0.527
H4	2.122	-0.461

	C1	C2	O3	H4
C1		1.2966	1.1719	2.1830
C2	1.2966		2.4590	1.0704
O3	1.1719	2.4590		3.3422
H4	2.1830	1.0704	3.3422

Number	Element	Mulliken
1	C	0.209
2	C	-0.278
3	O	-0.196
4	H	0.265

	x	y	z	Total
	0.000	0.000	-2.116	2.116
CHELPG
AIM
ESP

<r²>	36.386
(<r²>)^1/2	6.032

Number	Element	Mulliken
1	C	0.237
2	C	-0.240
3	O	-0.156
4	H	0.160