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	hartrees
Energy at 0K	-116.538401
Energy at 298.15K
HF Energy	-116.398925
Nuclear repulsion energy	58.810979

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	3157	3157	0.00	364.78	0.07	0.13
2	A₁	1472	1472	0.00	16.97	0.75	0.86
3	A₁	1100	1100	0.00	66.91	0.14	0.25
4	B₁	876	876	0.00	0.75	0.75	0.86
5	B₂	3156	3156	1.50	35.04	0.75	0.86
6	B₂	2036	2036	73.39	3.98	0.75	0.86
7	B₂	1420	1420	3.15	0.36	0.75	0.86
8	E	3247	3247	0.69	101.81	0.75	0.86
8	E	3247	3247	0.69	101.81	0.75	0.86
9	E	1002	1002	2.45	0.09	0.75	0.86
9	E	1002	1002	2.45	0.09	0.75	0.86
10	E	881	881	54.01	2.30	0.75	0.86
10	E	881	881	54.01	2.30	0.75	0.86
11	E	344	344	7.32	0.63	0.75	0.86
11	E	344	344	7.32	0.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.316
C3	0.000	0.000	-1.316
H4	0.000	0.934	1.879
H5	0.000	-0.934	1.879
H6	0.934	0.000	-1.879
H7	-0.934	0.000	-1.879

	C1	C2	C3	H4	H5	H6	H7
C1		1.3160	1.3160	2.0978	2.0978	2.0978	2.0978
C2	1.3160		2.6319	1.0900	1.0900	3.3281	3.3281
C3	1.3160	2.6319		3.3281	3.3281	1.0900	1.0900
H4	2.0978	1.0900	3.3281		1.8673	3.9823	3.9823
H5	2.0978	1.0900	3.3281	1.8673		3.9823	3.9823
H6	2.0978	3.3281	1.0900	3.9823	3.9823		1.8673
H7	2.0978	3.3281	1.0900	3.9823	3.9823	1.8673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.072	C1	C2	H5	121.072
C1	C3	H6	121.072	C1	C3	H7	121.072
C2	C1	C3	180.000	H4	C2	H5	117.857
H6	C3	H7	117.857

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

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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All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)