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	hartrees
Energy at 0K	-116.509292
Energy at 298.15K	-116.512028
HF Energy	-116.383676
Nuclear repulsion energy	59.083595

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	3184	3023	0.00	278.91	0.05	0.10
2	A₁	1523	1446	0.00	26.31	0.61	0.76
3	A₁	1120	1063	0.00	44.50	0.31	0.47
4	B₁	897	852	0.00	21.18	0.75	0.86
5	B₂	3182	3021	3.58	48.77	0.75	0.86
6	B₂	2072	1967	42.01	0.05	0.75	0.86
7	B₂	1471	1397	1.51	0.35	0.75	0.86
8	E	3259	3094	3.41	102.20	0.75	0.86
8	E	3259	3094	3.41	102.20	0.75	0.86
9	E	1047	993	0.01	0.25	0.75	0.86
9	E	1047	993	0.01	0.25	0.75	0.86
10	E	873	829	57.70	0.02	0.75	0.86
10	E	873	829	57.70	0.02	0.75	0.86
11	E	378	359	3.10	3.03	0.75	0.86
11	E	378	359	3.10	3.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.309
C3	0.000	0.000	-1.309
H4	0.000	0.926	1.876
H5	0.000	-0.926	1.876
H6	0.926	0.000	-1.876
H7	-0.926	0.000	-1.876

	C1	C2	C3	H4	H5	H6	H7
C1		1.3090	1.3090	2.0919	2.0919	2.0919	2.0919
C2	1.3090		2.6181	1.0858	1.0858	3.3167	3.3167
C3	1.3090	2.6181		3.3167	3.3167	1.0858	1.0858
H4	2.0919	1.0858	3.3167		1.8523	3.9736	3.9736
H5	2.0919	1.0858	3.3167	1.8523		3.9736	3.9736
H6	2.0919	3.3167	1.0858	3.9736	3.9736		1.8523
H7	2.0919	3.3167	1.0858	3.9736	3.9736	1.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.462	C1	C2	H5	121.462
C1	C3	H6	121.462	C1	C3	H7	121.462
C2	C1	C3	180.000	H4	C2	H5	117.076
H6	C3	H7	117.076

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B2PLYP/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	0.326
2	C	-0.515
3	C	-0.515
4	H	0.176
5	H	0.176
6	H	0.176
7	H	0.176

<r²>	49.197
(<r²>)^1/2	7.014

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)