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	hartrees
Energy at 0K	-116.664084
Energy at 298.15K	-116.666800
HF Energy	-116.664084
Nuclear repulsion energy	58.926266

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	3126	3032	0.00	330.40	0.06	0.10
2	A₁	1463	1419	0.00	18.72	0.67	0.80
3	A₁	1112	1079	0.00	55.23	0.31	0.47
4	B₁	873	847	0.00	15.19	0.75	0.86
5	B₂	3122	3028	1.60	54.63	0.75	0.86
6	B₂	2067	2005	65.84	0.04	0.75	0.86
7	B₂	1401	1359	3.50	0.43	0.75	0.86
8	E	3209	3113	1.56	118.85	0.75	0.86
8	E	3209	3113	1.56	118.85	0.75	0.86
9	E	1006	976	0.09	0.19	0.75	0.86
9	E	1006	976	0.09	0.19	0.75	0.86
10	E	853	827	51.13	0.27	0.75	0.86
10	E	853	827	51.13	0.27	0.75	0.86
11	E	375	364	3.53	2.83	0.75	0.86
11	E	375	364	3.53	2.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.310
C3	0.000	0.000	-1.310
H4	0.000	0.936	1.878
H5	0.000	-0.936	1.878
H6	0.936	0.000	-1.878
H7	-0.936	0.000	-1.878

	C1	C2	C3	H4	H5	H6	H7
C1		1.3103	1.3103	2.0979	2.0979	2.0979	2.0979
C2	1.3103		2.6206	1.0944	1.0944	3.3224	3.3224
C3	1.3103	2.6206		3.3224	3.3224	1.0944	1.0944
H4	2.0979	1.0944	3.3224		1.8716	3.9817	3.9817
H5	2.0979	1.0944	3.3224	1.8716		3.9817	3.9817
H6	2.0979	3.3224	1.0944	3.9817	3.9817		1.8716
H7	2.0979	3.3224	1.0944	3.9817	3.9817	1.8716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.228	C1	C2	H5	121.228
C1	C3	H6	121.228	C1	C3	H7	121.228
C2	C1	C3	180.000	H4	C2	H5	117.544
H6	C3	H7	117.544

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.072
2	C	-0.065
3	C	-0.065
4	H	0.050
5	H	0.050
6	H	0.050
7	H	0.050

<r²>	49.452
(<r²>)^1/2	7.032

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)