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	hartrees
Energy at 0K	-115.973736
Energy at 298.15K	-115.976516
HF Energy	-115.973736
Nuclear repulsion energy	59.307463

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	3173	3173	0.00	253.16	0.05	0.10
2	A₁	1538	1538	0.00	26.49	0.64	0.78
3	A₁	1138	1138	0.00	47.75	0.33	0.50
4	B₁	907	907	0.00	27.82	0.75	0.86
5	B₂	3172	3172	0.02	41.88	0.75	0.86
6	B₂	2110	2110	57.95	0.40	0.75	0.86
7	B₂	1490	1490	7.55	0.61	0.75	0.86
8	E	3251	3251	1.27	98.40	0.75	0.86
8	E	3251	3251	1.27	98.40	0.75	0.86
9	E	1079	1079	2.35	1.17	0.75	0.86
9	E	1079	1079	2.35	1.17	0.75	0.86
10	E	934	934	85.70	0.13	0.75	0.86
10	E	934	934	85.70	0.13	0.75	0.86
11	E	370	370	6.86	3.89	0.75	0.86
11	E	370	370	6.86	3.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.302
C3	0.000	0.000	-1.302
H4	0.000	0.927	1.867
H5	0.000	-0.927	1.867
H6	0.927	0.000	-1.867
H7	-0.927	0.000	-1.867

	C1	C2	C3	H4	H5	H6	H7
C1		1.3025	1.3025	2.0846	2.0846	2.0846	2.0846
C2	1.3025		2.6049	1.0857	1.0857	3.3023	3.3023
C3	1.3025	2.6049		3.3023	3.3023	1.0857	1.0857
H4	2.0846	1.0857	3.3023		1.8549	3.9575	3.9575
H5	2.0846	1.0857	3.3023	1.8549		3.9575	3.9575
H6	2.0846	3.3023	1.0857	3.9575	3.9575		1.8549
H7	2.0846	3.3023	1.0857	3.9575	3.9575	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.324	C1	C2	H5	121.324
C1	C3	H6	121.324	C1	C3	H7	121.324
C2	C1	C3	180.000	H4	C2	H5	117.352
H6	C3	H7	117.352

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: wB97X-D/3-21G

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	0.117
2	C	-0.537
3	C	-0.537
4	H	0.239
5	H	0.239
6	H	0.239
7	H	0.239

<r²>	48.806
(<r²>)^1/2	6.986

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)