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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	-151.881284
Energy at 298.15K
HF Energy	-151.881284
Nuclear repulsion energy	52.292746

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	3473	3351	122.10	50.89	0.23	0.37
2	Σ	2120	2045	261.71	10.76	0.37	0.54
3	Σ	1309	1262	23.65	45.50	0.15	0.25
4	Π	558	538	0.82	0.29	0.75	0.86
4	Π	509	491	4.27	0.69	0.75	0.86
5	Π	361	348	26.56	0.45	0.75	0.86
5	Π	437i	422i	118.38	7.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.208
H4	0.000	0.000	-2.317

	C1	C2	O3	H4
C1		1.2684	1.1869	2.3382
C2	1.2684		2.4552	1.0698
O3	1.1869	2.4552		3.5251
H4	2.3382	1.0698	3.5251

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

using model chemistry: B3PW91/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	-151.884529
Energy at 298.15K
HF Energy	-151.884529
Nuclear repulsion energy	52.139782

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'	3331	3213	36.08	84.56	0.30	0.46
2	A'	2100	2026	345.02	8.15	0.70	0.83
3	A'	1251	1207	5.33	38.90	0.16	0.27
4	A'	572	552	57.54	2.79	0.73	0.84
5	A'	504	486	180.99	1.25	0.18	0.31
6	A"	489	471	1.79	0.46	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.079	-0.681
O3	-1.076	0.526
H4	2.135	-0.442

	C1	C2	O3	H4
C1		1.3052	1.1751	2.1913
C2	1.3052		2.4698	1.0827
O3	1.1751	2.4698		3.3532
H4	2.1913	1.0827	3.3532

Number	Element	Mulliken
1	C	0.024
2	C	0.703
3	O	-0.306
4	H	-0.421

	x	y	z	Total
	0.000	0.000	-2.165	2.165
CHELPG
AIM
ESP

<r²>	36.612
(<r²>)^1/2	6.051

Number	Element	Mulliken
1	C	0.383
2	C	0.156
3	O	-0.248
4	H	-0.291