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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	-151.919762
Energy at 298.15K
HF Energy	-151.919762
Nuclear repulsion energy	52.659598

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	3466	3345	119.60	49.54	0.23	0.38
2	Σ	2111	2038	264.92	12.36	0.38	0.56
3	Σ	1315	1269	22.51	46.28	0.13	0.24
4	Π	570	550	0.65	0.21	0.75	0.86
4	Π	526	508	8.40	0.61	0.75	0.86
5	Π	438	423	21.49	0.20	0.75	0.86
5	Π	355i	343i	117.89	6.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.238
O3	0.000	0.000	1.200
H4	0.000	0.000	-2.299

	C1	C2	O3	H4
C1		1.2579	1.1799	2.3196
C2	1.2579		2.4378	1.0617
O3	1.1799	2.4378		3.4996
H4	2.3196	1.0617	3.4996

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-151.921855
Energy at 298.15K
HF Energy	-151.921855
Nuclear repulsion energy	52.528975

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'	3344	3227	45.17	76.43	0.30	0.46
2	A'	2101	2028	342.52	9.17	0.67	0.80
3	A'	1266	1222	5.79	40.06	0.15	0.26
4	A'	570	550	10.82	3.25	0.72	0.84
5	A'	473	456	226.44	1.13	0.16	0.27
6	A"	505	487	2.50	0.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	1.049	-0.703
O3	-1.051	0.561
H4	2.111	-0.555

	C1	C2	O3	H4
C1		1.2895	1.1695	2.1947
C2	1.2895		2.4506	1.0720
O3	1.1695	2.4506		3.3522
H4	2.1947	1.0720	3.3522

Number	Element	Mulliken
1	C	0.518
2	C	-0.547
3	O	-0.405
4	H	0.434

	x	y	z	Total
	0.000	0.000	-2.124	2.124
CHELPG
AIM
ESP

<r²>	36.202
(<r²>)^1/2	6.017

Number	Element	Mulliken
1	C	0.359
2	C	-0.493
3	O	-0.270
4	H	0.404