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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	-151.886755
Energy at 298.15K
HF Energy	-151.886755
Nuclear repulsion energy	52.431690

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	3489	3342	123.31	50.87	0.23	0.38
2	Σ	2126	2036	257.33	11.00	0.36	0.53
3	Σ	1321	1266	25.81	45.66	0.15	0.26
4	Π	563	540	0.66	0.33	0.75	0.86
4	Π	512	491	5.02	0.77	0.75	0.86
5	Π	390	373	25.43	0.41	0.75	0.86
5	Π	423i	405i	117.94	6.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.243
O3	0.000	0.000	1.205
H4	0.000	0.000	-2.311

	C1	C2	O3	H4
C1		1.2639	1.1845	2.3314
C2	1.2639		2.4484	1.0675
O3	1.1845	2.4484		3.5159
H4	2.3314	1.0675	3.5159

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

using model chemistry: B1B95/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	-151.889701
Energy at 298.15K
HF Energy	-151.889701
Nuclear repulsion energy	52.290502

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'	3350	3209	39.30	83.71	0.30	0.46
2	A'	2110	2021	353.80	8.30	0.69	0.82
3	A'	1265	1212	5.68	39.21	0.16	0.27
4	A'	572	548	35.52	2.78	0.74	0.85
5	A'	492	471	209.01	1.20	0.14	0.25
6	A"	493	472	1.92	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.052
C2	1.071	-0.686
O3	-1.069	0.533
H4	2.127	-0.459

	C1	C2	O3	H4
C1		1.3003	1.1723	2.1871
C2	1.3003		2.4625	1.0800
O3	1.1723	2.4625		3.3460
H4	2.1871	1.0800	3.3460

Number	Element	Mulliken
1	C	-0.007
2	C	0.775
3	O	-0.302
4	H	-0.466

	x	y	z	Total
	0.000	0.000	-2.187	2.187
CHELPG
AIM
ESP

<r²>	36.465
(<r²>)^1/2	6.039

Number	Element	Mulliken
1	C	0.362
2	C	0.227
3	O	-0.245
4	H	-0.343