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	hartrees
Energy at 0K	-116.633579
Energy at 298.15K	-116.636361
HF Energy	-116.633579
Nuclear repulsion energy	58.992735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3153	3033	0.00	305.01	0.05	0.10
2	A₁	1523	1466	0.00	31.32	0.61	0.76
3	A₁	1124	1082	0.00	50.64	0.32	0.48
4	B₁	895	861	0.00	25.21	0.75	0.86
5	B₂	3151	3031	4.45	49.71	0.75	0.86
6	B₂	2081	2001	53.95	0.12	0.75	0.86
7	B₂	1479	1423	4.86	0.37	0.75	0.86
8	E	3226	3104	7.00	111.50	0.75	0.86
8	E	3226	3104	7.00	111.50	0.75	0.86
9	E	1062	1021	0.62	0.63	0.75	0.86
9	E	1062	1021	0.62	0.63	0.75	0.86
10	E	918	883	73.00	0.08	0.75	0.86
10	E	918	883	73.00	0.08	0.75	0.86
11	E	382	367	4.25	3.64	0.75	0.86
11	E	382	367	4.25	3.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.311
C3	0.000	0.000	-1.311
H4	0.000	0.924	1.884
H5	0.000	-0.924	1.884
H6	0.924	0.000	-1.884
H7	-0.924	0.000	-1.884

	C1	C2	C3	H4	H5	H6	H7
C1		1.3107	1.3107	2.0983	2.0983	2.0983	2.0983
C2	1.3107		2.6214	1.0872	1.0872	3.3256	3.3256
C3	1.3107	2.6214		3.3256	3.3256	1.0872	1.0872
H4	2.0983	1.0872	3.3256		1.8475	3.9882	3.9882
H5	2.0983	1.0872	3.3256	1.8475		3.9882	3.9882
H6	2.0983	3.3256	1.0872	3.9882	3.9882		1.8475
H7	2.0983	3.3256	1.0872	3.9882	3.9882	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.828	C1	C2	H5	121.828
C1	C3	H6	121.828	C1	C3	H7	121.828
C2	C1	C3	180.000	H4	C2	H5	116.345
H6	C3	H7	116.345

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/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	0.218
2	C	-0.421
3	C	-0.421
4	H	0.156
5	H	0.156
6	H	0.156
7	H	0.156

<r²>	49.372
(<r²>)^1/2	7.027

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)