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	hartrees
Energy at 0K	-116.655126
Energy at 298.15K	-116.657841
HF Energy	-116.655126
Nuclear repulsion energy	59.426680

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	3132	3132	0.00	361.80	0.07	0.13
2	A₁	1474	1474	0.00	15.25	0.75	0.86
3	A₁	1113	1113	0.00	69.68	0.16	0.27
4	B₁	883	883	0.00	0.82	0.75	0.86
5	B₂	3129	3129	1.06	34.39	0.75	0.86
6	B₂	2053	2053	93.68	4.06	0.75	0.86
7	B₂	1414	1414	5.11	0.35	0.75	0.86
8	E	3207	3207	0.37	101.86	0.75	0.86
8	E	3207	3207	0.37	101.86	0.75	0.86
9	E	1008	1008	1.13	0.21	0.75	0.86
9	E	1008	1008	1.13	0.21	0.75	0.86
10	E	866	866	56.48	2.16	0.75	0.86
10	E	866	866	56.48	2.16	0.75	0.86
11	E	373	373	7.67	0.59	0.75	0.86
11	E	373	373	7.67	0.59	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	0.928	1.861
H5	0.000	-0.928	1.861
H6	0.928	0.000	-1.861
H7	-0.928	0.000	-1.861

	C1	C2	C3	H4	H5	H6	H7
C1		1.2997	1.2997	2.0796	2.0796	2.0796	2.0796
C2	1.2997		2.5994	1.0843	1.0843	3.2942	3.2942
C3	1.2997	2.5994		3.2942	3.2942	1.0843	1.0843
H4	2.0796	1.0843	3.2942		1.8550	3.9469	3.9469
H5	2.0796	1.0843	3.2942	1.8550		3.9469	3.9469
H6	2.0796	3.2942	1.0843	3.9469	3.9469		1.8550
H7	2.0796	3.2942	1.0843	3.9469	3.9469	1.8550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.194	C1	C2	H5	121.194
C1	C3	H6	121.194	C1	C3	H7	121.194
C2	C1	C3	180.000	H4	C2	H5	117.612
H6	C3	H7	117.612

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3PW91/daug-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	1.944
2	C	-1.104
3	C	-1.104
4	H	0.066
5	H	0.066
6	H	0.066
7	H	0.066

<r²>	48.870
(<r²>)^1/2	6.991

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)