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	hartrees
Energy at 0K	-116.707906
Energy at 298.15K	-116.710644
HF Energy	-116.707906
Nuclear repulsion energy	59.425092

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	3125	3023	0.00	364.93	0.07	0.13
2	A₁	1484	1436	0.00	16.45	0.75	0.86
3	A₁	1110	1074	0.00	70.55	0.16	0.27
4	B₁	883	854	0.00	0.64	0.75	0.86
5	B₂	3121	3019	1.94	35.71	0.75	0.86
6	B₂	2041	1975	92.09	4.91	0.75	0.86
7	B₂	1428	1381	3.82	0.35	0.75	0.86
8	E	3194	3090	0.74	104.94	0.75	0.86
8	E	3194	3090	0.74	104.94	0.75	0.86
9	E	1020	987	1.26	0.18	0.75	0.86
9	E	1020	987	1.26	0.18	0.75	0.86
10	E	874	845	55.11	2.37	0.75	0.86
10	E	874	845	55.11	2.37	0.75	0.86
11	E	373	361	7.58	0.58	0.75	0.86
11	E	373	361	7.58	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.300
C3	0.000	0.000	-1.300
H4	0.000	0.926	1.863
H5	0.000	-0.926	1.863
H6	0.926	0.000	-1.863
H7	-0.926	0.000	-1.863

	C1	C2	C3	H4	H5	H6	H7
C1		1.3001	1.3001	2.0800	2.0800	2.0800	2.0800
C2	1.3001		2.6002	1.0831	1.0831	3.2955	3.2955
C3	1.3001	2.6002		3.2955	3.2955	1.0831	1.0831
H4	2.0800	1.0831	3.2955		1.8511	3.9487	3.9487
H5	2.0800	1.0831	3.2955	1.8511		3.9487	3.9487
H6	2.0800	3.2955	1.0831	3.9487	3.9487		1.8511
H7	2.0800	3.2955	1.0831	3.9487	3.9487	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.295	C1	C2	H5	121.295
C1	C3	H6	121.295	C1	C3	H7	121.295
C2	C1	C3	180.000	H4	C2	H5	117.410
H6	C3	H7	117.410

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.758
2	C	-0.912
3	C	-0.912
4	H	0.267
5	H	0.267
6	H	0.267
7	H	0.267

<r²>	49.066
(<r²>)^1/2	7.005

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)