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	hartrees
Energy at 0K	-116.561836
Energy at 298.15K	-116.564568
HF Energy	-116.561836
Nuclear repulsion energy	59.451637

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	3148	3148	0.00	337.19	0.07	0.13
2	A₁	1478	1478	0.00	14.22	0.74	0.85
3	A₁	1119	1119	0.00	62.13	0.23	0.37
4	B₁	886	886	0.00	1.95	0.75	0.86
5	B₂	3145	3145	0.58	46.53	0.75	0.86
6	B₂	2069	2069	92.56	2.37	0.75	0.86
7	B₂	1416	1416	5.49	0.01	0.75	0.86
8	E	3226	3226	0.29	96.83	0.75	0.86
8	E	3226	3226	0.29	96.83	0.75	0.86
9	E	1010	1010	0.53	0.11	0.75	0.86
9	E	1010	1010	0.53	0.11	0.75	0.86
10	E	871	871	59.01	1.20	0.75	0.86
10	E	871	871	59.01	1.20	0.75	0.86
11	E	377	377	7.44	0.97	0.75	0.86
11	E	377	377	7.44	0.97	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	1.860
H5	0.000	-0.928	1.860
H6	0.928	0.000	-1.860
H7	-0.928	0.000	-1.860

	C1	C2	C3	H4	H5	H6	H7
C1		1.2991	1.2991	2.0786	2.0786	2.0786	2.0786
C2	1.2991		2.5981	1.0841	1.0841	3.2925	3.2925
C3	1.2991	2.5981		3.2925	3.2925	1.0841	1.0841
H4	2.0786	1.0841	3.2925		1.8553	3.9447	3.9447
H5	2.0786	1.0841	3.2925	1.8553		3.9447	3.9447
H6	2.0786	3.2925	1.0841	3.9447	3.9447		1.8553
H7	2.0786	3.2925	1.0841	3.9447	3.9447	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.165	C1	C2	H5	121.165
C1	C3	H6	121.165	C1	C3	H7	121.165
C2	C1	C3	180.000	H4	C2	H5	117.670
H6	C3	H7	117.670

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: HSEh1PBE/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	-0.042
2	C	-0.200
3	C	-0.200
4	H	0.111
5	H	0.111
6	H	0.111
7	H	0.111

<r²>	48.843
(<r²>)^1/2	6.989

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)