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	hartrees
Energy at 0K	-116.444921
Energy at 298.15K	-116.447680
HF Energy	-116.354068
Nuclear repulsion energy	58.846001

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	3174	3174	0.00	290.77	0.05	0.10
2	A₁	1538	1538	0.00	34.55	0.59	0.74
3	A₁	1114	1114	0.00	43.04	0.31	0.47
4	B₁	905	905	0.00	25.35	0.75	0.86
5	B₂	3174	3174	4.27	49.21	0.75	0.86
6	B₂	2063	2063	43.90	0.16	0.75	0.86
7	B₂	1499	1499	3.46	0.36	0.75	0.86
8	E	3252	3252	6.78	106.37	0.75	0.86
8	E	3252	3252	6.78	106.37	0.75	0.86
9	E	1077	1077	0.30	0.56	0.75	0.86
9	E	1077	1077	0.30	0.56	0.75	0.86
10	E	930	930	72.13	0.06	0.75	0.86
10	E	930	930	72.13	0.06	0.75	0.86
11	E	365	365	4.31	3.61	0.75	0.86
11	E	365	365	4.31	3.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.316
C3	0.000	0.000	-1.316
H4	0.000	0.923	1.887
H5	0.000	-0.923	1.887
H6	0.923	0.000	-1.887
H7	-0.923	0.000	-1.887

	C1	C2	C3	H4	H5	H6	H7
C1		1.3158	1.3158	2.1013	2.1013	2.1013	2.1013
C2	1.3158		2.6316	1.0861	1.0861	3.3337	3.3337
C3	1.3158	2.6316		3.3337	3.3337	1.0861	1.0861
H4	2.1013	1.0861	3.3337		1.8469	3.9945	3.9945
H5	2.1013	1.0861	3.3337	1.8469		3.9945	3.9945
H6	2.1013	3.3337	1.0861	3.9945	3.9945		1.8469
H7	2.1013	3.3337	1.0861	3.9945	3.9945	1.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.761	C1	C2	H5	121.761
C1	C3	H6	121.761	C1	C3	H7	121.761
C2	C1	C3	180.000	H4	C2	H5	116.478
H6	C3	H7	116.478

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B2PLYP/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	0.179
2	C	-0.409
3	C	-0.409
4	H	0.160
5	H	0.160
6	H	0.160
7	H	0.160

<r²>	49.698
(<r²>)^1/2	7.050

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)