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	hartrees
Energy at 0K	-116.664064
Energy at 298.15K	-116.666806
HF Energy	-116.664064
Nuclear repulsion energy	59.146673

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	3143	3020	0.00	298.12	0.05	0.10
2	A₁	1499	1440	0.00	23.25	0.63	0.78
3	A₁	1119	1075	0.00	52.64	0.32	0.48
4	B₁	886	851	0.00	20.95	0.75	0.86
5	B₂	3139	3016	3.47	48.42	0.75	0.86
6	B₂	2073	1992	54.73	0.04	0.75	0.86
7	B₂	1439	1383	2.18	0.42	0.75	0.86
8	E	3216	3090	3.40	107.35	0.75	0.86
8	E	3216	3090	3.40	107.35	0.75	0.86
9	E	1025	985	0.00	0.28	0.75	0.86
9	E	1025	985	0.00	0.28	0.75	0.86
10	E	864	830	54.53	0.02	0.75	0.86
10	E	864	830	54.53	0.02	0.75	0.86
11	E	384	369	2.96	3.09	0.75	0.86
11	E	384	369	2.96	3.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.306
C3	0.000	0.000	-1.306
H4	0.000	0.928	1.874
H5	0.000	-0.928	1.874
H6	0.928	0.000	-1.874
H7	-0.928	0.000	-1.874

	C1	C2	C3	H4	H5	H6	H7
C1		1.3065	1.3065	2.0906	2.0906	2.0906	2.0906
C2	1.3065		2.6130	1.0873	1.0873	3.3126	3.3126
C3	1.3065	2.6130		3.3126	3.3126	1.0873	1.0873
H4	2.0906	1.0873	3.3126		1.8554	3.9701	3.9701
H5	2.0906	1.0873	3.3126	1.8554		3.9701	3.9701
H6	2.0906	3.3126	1.0873	3.9701	3.9701		1.8554
H7	2.0906	3.3126	1.0873	3.9701	3.9701	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.435	C1	C2	H5	121.435
C1	C3	H6	121.435	C1	C3	H7	121.435
C2	C1	C3	180.000	H4	C2	H5	117.130
H6	C3	H7	117.130

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/6-31G**

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	0.301
2	C	-0.402
3	C	-0.402
4	H	0.126
5	H	0.126
6	H	0.126
7	H	0.126

<r²>	49.042
(<r²>)^1/2	7.003

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)