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	hartrees
Energy at 0K	-116.609174
Energy at 298.15K
HF Energy	-116.609174
Nuclear repulsion energy	59.133859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3024	0.00
2	A₁	1503	1438	0.00
3	A₁	1126	1077	0.00
4	B₁	888	849	0.00
5	B₂	3157	3021	3.72
6	B₂	2084	1994	57.14
7	B₂	1445	1382	2.89
8	E	3234	3094	2.95
8	E	3234	3094	2.95
9	E	1029	985	0.04
9	E	1029	985	0.04
10	E	862	824	63.22
10	E	862	824	63.22
11	E	383	366	3.64
11	E	383	366	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.306
C3	0.000	0.000	-1.306
H4	0.000	0.928	1.874
H5	0.000	-0.928	1.874
H6	0.928	0.000	-1.874
H7	-0.928	0.000	-1.874

	C1	C2	C3	H4	H5	H6	H7
C1		1.3064	1.3064	2.0916	2.0916	2.0916	2.0916
C2	1.3064		2.6127	1.0884	1.0884	3.3134	3.3134
C3	1.3064	2.6127		3.3134	3.3134	1.0884	1.0884
H4	2.0916	1.0884	3.3134		1.8569	3.9719	3.9719
H5	2.0916	1.0884	3.3134	1.8569		3.9719	3.9719
H6	2.0916	3.3134	1.0884	3.9719	3.9719		1.8569
H7	2.0916	3.3134	1.0884	3.9719	3.9719	1.8569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.454	C1	C2	H5	121.454
C1	C3	H6	121.454	C1	C3	H7	121.454
C2	C1	C3	180.000	H4	C2	H5	117.093
H6	C3	H7	117.093

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.365
2	C	-0.567
3	C	-0.567
4	H	0.192
5	H	0.192
6	H	0.192
7	H	0.192

<r²>	48.971
(<r²>)^1/2	6.998

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)