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	hartrees
Energy at 0K	-115.907555
Energy at 298.15K	-115.910474
HF Energy	-115.907555
Nuclear repulsion energy	59.850201

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	3282	2988	0.00	302.69	0.07	0.13
2	A₁	1606	1462	0.00	10.78	0.62	0.77
3	A₁	1173	1068	0.00	104.04	0.16	0.27
4	B₁	941	857	0.00	0.59	0.75	0.86
5	B₂	3280	2986	2.04	35.94	0.75	0.86
6	B₂	2170	1976	126.64	7.27	0.75	0.86
7	B₂	1544	1406	0.87	0.51	0.75	0.86
8	E	3360	3059	1.28	90.45	0.75	0.86
8	E	3360	3059	1.28	90.45	0.75	0.86
9	E	1109	1010	2.15	0.52	0.75	0.86
9	E	1109	1010	2.15	0.52	0.75	0.86
10	E	997	907	63.74	5.69	0.75	0.86
10	E	997	907	63.74	5.69	0.75	0.86
11	E	410	373	8.53	1.11	0.75	0.86
11	E	410	373	8.53	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.292
C3	0.000	0.000	-1.292
H4	0.000	0.921	1.844
H5	0.000	-0.921	1.844
H6	0.921	0.000	-1.844
H7	-0.921	0.000	-1.844

	C1	C2	C3	H4	H5	H6	H7
C1		1.2921	1.2921	2.0611	2.0611	2.0611	2.0611
C2	1.2921		2.5843	1.0737	1.0737	3.2684	3.2684
C3	1.2921	2.5843		3.2684	3.2684	1.0737	1.0737
H4	2.0611	1.0737	3.2684		1.8423	3.9109	3.9109
H5	2.0611	1.0737	3.2684	1.8423		3.9109	3.9109
H6	2.0611	3.2684	1.0737	3.9109	3.9109		1.8423
H7	2.0611	3.2684	1.0737	3.9109	3.9109	1.8423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.915	C1	C2	H5	120.915
C1	C3	H6	120.915	C1	C3	H7	120.915
C2	C1	C3	180.000	H4	C2	H5	118.170
H6	C3	H7	118.170

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: HF/aug-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	0.753
2	C	-1.145
3	C	-1.145
4	H	0.385
5	H	0.385
6	H	0.385
7	H	0.385

<r²>	48.508
(<r²>)^1/2	6.965

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)