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	hartrees
Energy at 0K	-116.657923
Energy at 298.15K	-116.660670
HF Energy	-116.657923
Nuclear repulsion energy	59.492888

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	3158	3016	0.00	320.61	0.07	0.12
2	A₁	1491	1425	0.00	13.11	0.75	0.86
3	A₁	1121	1070	0.00	63.30	0.23	0.38
4	B₁	888	848	0.00	1.91	0.75	0.86
5	B₂	3155	3014	0.39	46.43	0.75	0.86
6	B₂	2077	1984	100.94	2.26	0.75	0.86
7	B₂	1428	1364	4.84	0.01	0.75	0.86
8	E	3241	3095	0.27	92.00	0.75	0.86
8	E	3241	3095	0.27	92.00	0.75	0.86
9	E	1024	978	0.59	0.18	0.75	0.86
9	E	1024	978	0.59	0.18	0.75	0.86
10	E	887	847	60.69	1.60	0.75	0.86
10	E	887	847	60.69	1.60	0.75	0.86
11	E	377	360	7.67	1.04	0.75	0.86
11	E	377	360	7.67	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.299
C3	0.000	0.000	-1.299
H4	0.000	0.928	1.856
H5	0.000	-0.928	1.856
H6	0.928	0.000	-1.856
H7	-0.928	0.000	-1.856

	C1	C2	C3	H4	H5	H6	H7
C1		1.2987	1.2987	2.0753	2.0753	2.0753	2.0753
C2	1.2987		2.5973	1.0826	1.0826	3.2886	3.2886
C3	1.2987	2.5973		3.2886	3.2886	1.0826	1.0826
H4	2.0753	1.0826	3.2886		1.8560	3.9377	3.9377
H5	2.0753	1.0826	3.2886	1.8560		3.9377	3.9377
H6	2.0753	3.2886	1.0826	3.9377	3.9377		1.8560
H7	2.0753	3.2886	1.0826	3.9377	3.9377	1.8560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.000	C1	C2	H5	121.000
C1	C3	H6	121.000	C1	C3	H7	121.000
C2	C1	C3	180.000	H4	C2	H5	118.001
H6	C3	H7	118.001

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: wB97X-D/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	-0.071
2	C	-0.193
3	C	-0.193
4	H	0.114
5	H	0.114
6	H	0.114
7	H	0.114

<r²>	48.744
(<r²>)^1/2	6.982

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)