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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	-151.907897
Energy at 298.15K
HF Energy	-151.907897
Nuclear repulsion energy	52.726753

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	3478	3327	124.64	41.04	0.27	0.43
2	Σ	2147	2054	271.70	2.42	0.67	0.80
3	Σ	1332	1274	24.14	32.73	0.23	0.38
4	Π	588	563	0.28	1.50	0.75	0.86
4	Π	544	520	15.76	1.74	0.75	0.86
5	Π	467	447	20.76	0.19	0.75	0.86
5	Π	286i	274i	146.91	7.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.236
O3	0.000	0.000	1.199
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2570	1.1776	2.3193
C2	1.2570		2.4346	1.0624
O3	1.1776	2.4346		3.4969
H4	2.3193	1.0624	3.4969

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

using model chemistry: wB97X-D/6-311G**

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	-151.908997
Energy at 298.15K
HF Energy	-151.908997
Nuclear repulsion energy	52.623255

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'	3380	3233	57.62	64.36	0.35	0.52
2	A'	2140	2047	352.00	2.87	0.45	0.62
3	A'	1293	1237	7.78	29.86	0.29	0.45
4	A'	577	552	6.96	5.02	0.73	0.84
5	A'	396	379	251.03	6.37	0.14	0.24
6	A"	517	494	6.05	1.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.041
C2	0.978	-0.788
O3	-0.990	0.662
H4	2.049	-0.814

	C1	C2	O3	H4
C1		1.2825	1.1688	2.2197
C2	1.2825		2.4451	1.0705
O3	1.1688	2.4451		3.3780
H4	2.2197	1.0705	3.3780

Number	Element	Mulliken
1	C	0.227
2	C	-0.166
3	O	-0.232
4	H	0.171

	x	y	z	Total
	0.000	0.000	-2.100	2.100
CHELPG
AIM
ESP

<r²>	36.044
(<r²>)^1/2	6.004

Number	Element	Mulliken
1	C	0.252
2	C	-0.228
3	O	-0.217
4	H	0.192