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	hartrees
Energy at 0K	-116.715735
Energy at 298.15K	-116.718467
HF Energy	-116.715735
Nuclear repulsion energy	59.446377

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	3124	3027	0.00	364.01	0.07	0.13
2	A₁	1485	1439	0.00	16.38	0.75	0.86
3	A₁	1110	1076	0.00	70.77	0.15	0.26
4	B₁	883	856	0.00	0.68	0.75	0.86
5	B₂	3119	3022	1.89	35.62	0.75	0.86
6	B₂	2040	1976	92.28	4.75	0.75	0.86
7	B₂	1429	1384	3.83	0.34	0.75	0.86
8	E	3193	3094	0.71	104.62	0.75	0.86
8	E	3193	3094	0.71	104.62	0.75	0.86
9	E	1020	988	1.20	0.20	0.75	0.86
9	E	1020	988	1.20	0.20	0.75	0.86
10	E	875	848	55.22	2.42	0.75	0.86
10	E	875	848	55.22	2.42	0.75	0.86
11	E	372	360	7.56	0.60	0.75	0.86
11	E	372	360	7.56	0.60	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	0.925	1.862
H5	0.000	-0.925	1.862
H6	0.925	0.000	-1.862
H7	-0.925	0.000	-1.862

	C1	C2	C3	H4	H5	H6	H7
C1		1.2997	1.2997	2.0793	2.0793	2.0793	2.0793
C2	1.2997		2.5994	1.0826	1.0826	3.2944	3.2944
C3	1.2997	2.5994		3.2944	3.2944	1.0826	1.0826
H4	2.0793	1.0826	3.2944		1.8500	3.9475	3.9475
H5	2.0793	1.0826	3.2944	1.8500		3.9475	3.9475
H6	2.0793	3.2944	1.0826	3.9475	3.9475		1.8500
H7	2.0793	3.2944	1.0826	3.9475	3.9475	1.8500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.305	C1	C2	H5	121.305
C1	C3	H6	121.305	C1	C3	H7	121.305
C2	C1	C3	180.000	H4	C2	H5	117.390
H6	C3	H7	117.390

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3LYP/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	-0.157
2	C	-0.640
3	C	-0.640
4	H	0.359
5	H	0.359
6	H	0.359
7	H	0.359

<r²>	49.033
(<r²>)^1/2	7.002

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)