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	hartrees
Energy at 0K	-116.556726
Energy at 298.15K	-116.559429
HF Energy	-116.556726
Nuclear repulsion energy	58.716071

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	3096	3096	0.00	321.05	0.06	0.11
2	A₁	1491	1491	0.00	34.25	0.59	0.74
3	A₁	1101	1101	0.00	47.29	0.31	0.47
4	B₁	878	878	0.00	25.59	0.75	0.86
5	B₂	3094	3094	10.18	51.98	0.75	0.86
6	B₂	2033	2033	48.24	0.10	0.75	0.86
7	B₂	1451	1451	4.39	0.29	0.75	0.86
8	E	3169	3169	10.83	118.44	0.75	0.86
8	E	3169	3169	10.83	118.44	0.75	0.86
9	E	1037	1037	0.31	0.50	0.75	0.86
9	E	1037	1037	0.31	0.50	0.75	0.86
10	E	875	875	73.47	0.03	0.75	0.86
10	E	875	875	73.47	0.03	0.75	0.86
11	E	363	363	4.17	3.37	0.75	0.86
11	E	363	363	4.17	3.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.317
C3	0.000	0.000	-1.317
H4	0.000	0.927	1.893
H5	0.000	-0.927	1.893
H6	0.927	0.000	-1.893
H7	-0.927	0.000	-1.893

	C1	C2	C3	H4	H5	H6	H7
C1		1.3172	1.3172	2.1080	2.1080	2.1080	2.1080
C2	1.3172		2.6343	1.0916	1.0916	3.3415	3.3415
C3	1.3172	2.6343		3.3415	3.3415	1.0916	1.0916
H4	2.1080	1.0916	3.3415		1.8548	4.0069	4.0069
H5	2.1080	1.0916	3.3415	1.8548		4.0069	4.0069
H6	2.1080	3.3415	1.0916	4.0069	4.0069		1.8548
H7	2.1080	3.3415	1.0916	4.0069	4.0069	1.8548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.840	C1	C2	H5	121.840
C1	C3	H6	121.840	C1	C3	H7	121.840
C2	C1	C3	180.000	H4	C2	H5	116.319
H6	C3	H7	116.319

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B97D3/6-31G

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	0.222
2	C	-0.435
3	C	-0.435
4	H	0.162
5	H	0.162
6	H	0.162
7	H	0.162

<r²>	49.675
(<r²>)^1/2	7.048

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)