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	hartrees
Energy at 0K	-116.540784
Energy at 298.15K	-116.543425
HF Energy	-116.540784
Nuclear repulsion energy	59.026524

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	3062	3025	0.00	364.08	0.07	0.13
2	A₁	1429	1411	0.00	18.56	0.70	0.82
3	A₁	1086	1073	0.00	57.87	0.23	0.38
4	B₁	859	848	0.00	2.54	0.75	0.86
5	B₂	3058	3021	1.54	48.33	0.75	0.86
6	B₂	2000	1976	81.63	1.97	0.75	0.86
7	B₂	1371	1355	6.18	0.00	0.75	0.86
8	E	3133	3096	0.66	106.18	0.75	0.86
8	E	3133	3096	0.66	106.18	0.75	0.86
9	E	976	964	0.55	0.04	0.75	0.86
9	E	976	964	0.55	0.04	0.75	0.86
10	E	821	811	55.90	0.60	0.75	0.86
10	E	821	811	55.90	0.60	0.75	0.86
11	E	361	356	6.95	0.87	0.75	0.86
11	E	361	356	6.95	0.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.308
C3	0.000	0.000	-1.308
H4	0.000	0.933	1.876
H5	0.000	-0.933	1.876
H6	0.933	0.000	-1.876
H7	-0.933	0.000	-1.876

	C1	C2	C3	H4	H5	H6	H7
C1		1.3082	1.3082	2.0950	2.0950	2.0950	2.0950
C2	1.3082		2.6163	1.0920	1.0920	3.3179	3.3179
C3	1.3082	2.6163		3.3179	3.3179	1.0920	1.0920
H4	2.0950	1.0920	3.3179		1.8656	3.9770	3.9770
H5	2.0950	1.0920	3.3179	1.8656		3.9770	3.9770
H6	2.0950	3.3179	1.0920	3.9770	3.9770		1.8656
H7	2.0950	3.3179	1.0920	3.9770	3.9770	1.8656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.327	C1	C2	H5	121.327
C1	C3	H6	121.327	C1	C3	H7	121.327
C2	C1	C3	180.000	H4	C2	H5	117.346
H6	C3	H7	117.346

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.016
2	C	-0.214
3	C	-0.214
4	H	0.111
5	H	0.111
6	H	0.111
7	H	0.111

<r²>	49.486
(<r²>)^1/2	7.035

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)