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	hartrees
Energy at 0K	-116.585752
Energy at 298.15K	-116.588552
HF Energy	-116.585752
Nuclear repulsion energy	59.093156

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	3182	3182	0.00	288.87	0.05	0.10
2	A₁	1532	1532	0.00	26.09	0.63	0.77
3	A₁	1134	1134	0.00	53.11	0.32	0.48
4	B₁	901	901	0.00	24.54	0.75	0.86
5	B₂	3181	3181	2.57	49.37	0.75	0.86
6	B₂	2111	2111	67.16	0.24	0.75	0.86
7	B₂	1483	1483	6.30	0.27	0.75	0.86
8	E	3266	3266	5.01	104.66	0.75	0.86
8	E	3266	3266	5.01	104.66	0.75	0.86
9	E	1071	1071	1.11	0.94	0.75	0.86
9	E	1071	1071	1.11	0.94	0.75	0.86
10	E	944	944	82.53	0.18	0.75	0.86
10	E	944	944	82.53	0.18	0.75	0.86
11	E	382	382	5.63	3.80	0.75	0.86
11	E	382	382	5.63	3.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.309
C3	0.000	0.000	-1.309
H4	0.000	0.926	1.876
H5	0.000	-0.926	1.876
H6	0.926	0.000	-1.876
H7	-0.926	0.000	-1.876

	C1	C2	C3	H4	H5	H6	H7
C1		1.3088	1.3088	2.0920	2.0920	2.0920	2.0920
C2	1.3088		2.6175	1.0856	1.0856	3.3167	3.3167
C3	1.3088	2.6175		3.3167	3.3167	1.0856	1.0856
H4	2.0920	1.0856	3.3167		1.8511	3.9740	3.9740
H5	2.0920	1.0856	3.3167	1.8511		3.9740	3.9740
H6	2.0920	3.3167	1.0856	3.9740	3.9740		1.8511
H7	2.0920	3.3167	1.0856	3.9740	3.9740	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.510	C1	C2	H5	121.510
C1	C3	H6	121.510	C1	C3	H7	121.510
C2	C1	C3	180.000	H4	C2	H5	116.981
H6	C3	H7	116.981

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: wB97X-D/6-31G

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	0.197
2	C	-0.466
3	C	-0.466
4	H	0.184
5	H	0.184
6	H	0.184
7	H	0.184

<r²>	49.118
(<r²>)^1/2	7.008

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)