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	hartrees
Energy at 0K	-116.663372
Energy at 298.15K	-116.666121
HF Energy	-116.663372
Nuclear repulsion energy	59.528715

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	3153	3153	0.00	342.79	0.07	0.13
2	A₁	1491	1491	0.00	13.35	0.74	0.85
3	A₁	1119	1119	0.00	72.04	0.15	0.27
4	B₁	888	888	0.00	0.76	0.75	0.86
5	B₂	3151	3151	0.55	33.28	0.75	0.86
6	B₂	2073	2073	104.39	4.12	0.75	0.86
7	B₂	1428	1428	4.79	0.38	0.75	0.86
8	E	3234	3234	0.30	94.30	0.75	0.86
8	E	3234	3234	0.30	94.30	0.75	0.86
9	E	1024	1024	0.99	0.27	0.75	0.86
9	E	1024	1024	0.99	0.27	0.75	0.86
10	E	888	888	58.80	2.75	0.75	0.86
10	E	888	888	58.80	2.75	0.75	0.86
11	E	375	375	7.91	0.64	0.75	0.86
11	E	375	375	7.91	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.298
C3	0.000	0.000	-1.298
H4	0.000	0.928	1.855
H5	0.000	-0.928	1.855
H6	0.928	0.000	-1.855
H7	-0.928	0.000	-1.855

	C1	C2	C3	H4	H5	H6	H7
C1		1.2979	1.2979	2.0740	2.0740	2.0740	2.0740
C2	1.2979		2.5958	1.0820	1.0820	3.2865	3.2865
C3	1.2979	2.5958		3.2865	3.2865	1.0820	1.0820
H4	2.0740	1.0820	3.2865		1.8551	3.9351	3.9351
H5	2.0740	1.0820	3.2865	1.8551		3.9351	3.9351
H6	2.0740	3.2865	1.0820	3.9351	3.9351		1.8551
H7	2.0740	3.2865	1.0820	3.9351	3.9351	1.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.991	C1	C2	H5	120.991
C1	C3	H6	120.991	C1	C3	H7	120.991
C2	C1	C3	180.000	H4	C2	H5	118.019
H6	C3	H7	118.019

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.788
2	C	0.109
3	C	0.109
4	H	0.143
5	H	0.143
6	H	0.143
7	H	0.143

<r²>	48.712
(<r²>)^1/2	6.979

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)