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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	-151.854457
Energy at 298.15K
HF Energy	-151.854457
Nuclear repulsion energy	51.935516

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	3423	3423	103.85	53.68	0.24	0.38
2	Σ	2073	2073	229.03	12.38	0.24	0.39
3	Σ	1264	1264	22.89	45.86	0.15	0.26
4	Π	531	531	1.80	0.18	0.75	0.86
4	Π	483	483	1.93	0.68	0.75	0.86
5	Π	317	317	26.05	0.58	0.75	0.86
5	Π	499i	499i	113.44	8.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.255
O3	0.000	0.000	1.217
H4	0.000	0.000	-2.327

	C1	C2	O3	H4
C1		1.2748	1.1976	2.3473
C2	1.2748		2.4723	1.0725
O3	1.1976	2.4723		3.5448
H4	2.3473	1.0725	3.5448

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

using model chemistry: B97D3/aug-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	-151.859297
Energy at 298.15K
HF Energy	-151.859297
Nuclear repulsion energy	51.735248

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'	3244	3244	17.04	96.60	0.31	0.47
2	A'	2031	2031	281.71	8.40	0.67	0.81
3	A'	1201	1201	6.36	39.10	0.15	0.26
4	A'	603	603	150.89	1.83	0.49	0.65
5	A'	508	508	58.23	1.68	0.57	0.72
6	A"	466	466	0.52	0.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.062
C2	1.148	-0.584
O3	-1.131	0.416
H4	2.165	-0.196

	C1	C2	O3	H4
C1		1.3169	1.1854	2.1800
C2	1.3169		2.4887	1.0886
O3	1.1854	2.4887		3.3523
H4	2.1800	1.0886	3.3523

Number	Element	Mulliken
1	C	0.016
2	C	0.787
3	O	-0.297
4	H	-0.506

	x	y	z	Total
	0.000	0.000	-2.105	2.105
CHELPG
AIM
ESP

<r²>	37.000
(<r²>)^1/2	6.083

Number	Element	Mulliken
1	C	0.385
2	C	0.216
3	O	-0.241
4	H	-0.359