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	hartrees
Energy at 0K	-116.507557
Energy at 298.15K	-116.510154
HF Energy	-116.507557
Nuclear repulsion energy	58.603343

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	3065	3065	0.00	406.24	0.07	0.14
2	A₁	1413	1413	0.00	17.99	0.75	0.86
3	A₁	1084	1084	0.00	69.48	0.15	0.27
4	B₁	848	848	0.00	0.83	0.75	0.86
5	B₂	3062	3062	1.88	37.03	0.75	0.86
6	B₂	2003	2003	82.09	4.16	0.75	0.86
7	B₂	1355	1355	5.93	0.29	0.75	0.86
8	E	3148	3148	0.81	116.86	0.75	0.86
8	E	3148	3148	0.81	116.86	0.75	0.86
9	E	957	957	1.70	0.09	0.75	0.86
9	E	957	957	1.70	0.09	0.75	0.86
10	E	834	834	54.46	1.49	0.75	0.86
10	E	834	834	54.46	1.49	0.75	0.86
11	E	337	337	7.56	0.51	0.75	0.86
11	E	337	337	7.56	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.318
C3	0.000	0.000	-1.318
H4	0.000	0.939	1.889
H5	0.000	-0.939	1.889
H6	0.939	0.000	-1.889
H7	-0.939	0.000	-1.889

	C1	C2	C3	H4	H5	H6	H7
C1		1.3181	1.3181	2.1095	2.1095	2.1095	2.1095
C2	1.3181		2.6362	1.0989	1.0989	3.3417	3.3417
C3	1.3181	2.6362		3.3417	3.3417	1.0989	1.0989
H4	2.1095	1.0989	3.3417		1.8778	4.0046	4.0046
H5	2.1095	1.0989	3.3417	1.8778		4.0046	4.0046
H6	2.1095	3.3417	1.0989	4.0046	4.0046		1.8778
H7	2.1095	3.3417	1.0989	4.0046	4.0046	1.8778

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	117.389
H6	C3	H7	117.389

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBEPBE/daug-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	0.027
2	C	1.264
3	C	1.264
4	H	-0.639
5	H	-0.639
6	H	-0.639
7	H	-0.639

<r²>	50.139
(<r²>)^1/2	7.081

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)