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	hartrees
Energy at 0K	-116.591379
Energy at 298.15K	-116.594102
HF Energy	-116.434008
Nuclear repulsion energy	59.342703

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	3156	3156	0.00	329.66	0.07	0.12
2	A₁	1493	1493	0.00	17.22	0.71	0.83
3	A₁	1105	1105	0.00	54.58	0.22	0.36
4	B₁	889	889	0.00	1.92	0.75	0.86
5	B₂	3154	3154	1.16	47.25	0.75	0.86
6	B₂	2039	2039	73.51	1.99	0.75	0.86
7	B₂	1440	1440	3.32	0.01	0.75	0.86
8	E	3235	3235	0.54	94.67	0.75	0.86
8	E	3235	3235	0.54	94.67	0.75	0.86
9	E	1024	1024	1.07	0.07	0.75	0.86
9	E	1024	1024	1.07	0.07	0.75	0.86
10	E	873	873	56.61	1.20	0.75	0.86
10	E	873	873	56.61	1.20	0.75	0.86
11	E	369	369	6.87	0.99	0.75	0.86
11	E	369	369	6.87	0.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.304
C3	0.000	0.000	-1.304
H4	0.000	0.926	1.862
H5	0.000	-0.926	1.862
H6	0.926	0.000	-1.862
H7	-0.926	0.000	-1.862

	C1	C2	C3	H4	H5	H6	H7
C1		1.3036	1.3036	2.0797	2.0797	2.0797	2.0797
C2	1.3036		2.6073	1.0813	1.0813	3.2985	3.2985
C3	1.3036	2.6073		3.2985	3.2985	1.0813	1.0813
H4	2.0797	1.0813	3.2985		1.8518	3.9479	3.9479
H5	2.0797	1.0813	3.2985	1.8518		3.9479	3.9479
H6	2.0797	3.2985	1.0813	3.9479	3.9479		1.8518
H7	2.0797	3.2985	1.0813	3.9479	3.9479	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.103	C1	C2	H5	121.103
C1	C3	H6	121.103	C1	C3	H7	121.103
C2	C1	C3	180.000	H4	C2	H5	117.794
H6	C3	H7	117.794

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.000
2	C	-0.220
3	C	-0.220
4	H	0.110
5	H	0.110
6	H	0.110
7	H	0.110

<r²>	49.153
(<r²>)^1/2	7.011

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)