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	hartrees
Energy at 0K	-116.471171
Energy at 298.15K	-116.473876
HF Energy	-116.471171
Nuclear repulsion energy	58.630107

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	3089	3046	0.00	314.87	0.06	0.11
2	A₁	1474	1453	0.00	33.75	0.60	0.75
3	A₁	1100	1085	0.00	46.89	0.31	0.48
4	B₁	872	860	0.00	25.75	0.75	0.86
5	B₂	3087	3044	3.81	49.61	0.75	0.86
6	B₂	2034	2006	51.46	0.10	0.75	0.86
7	B₂	1431	1411	7.01	0.33	0.75	0.86
8	E	3163	3119	6.02	114.16	0.75	0.86
8	E	3163	3119	6.02	114.16	0.75	0.86
9	E	1024	1010	0.87	0.45	0.75	0.86
9	E	1024	1010	0.87	0.45	0.75	0.86
10	E	871	859	76.20	0.01	0.75	0.86
10	E	871	859	76.20	0.01	0.75	0.86
11	E	369	363	4.49	3.24	0.75	0.86
11	E	369	363	4.49	3.24	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	0.930	1.896
H5	0.000	-0.930	1.896
H6	0.930	0.000	-1.896
H7	-0.930	0.000	-1.896

	C1	C2	C3	H4	H5	H6	H7
C1		1.3181	1.3181	2.1122	2.1122	2.1122	2.1122
C2	1.3181		2.6363	1.0954	1.0954	3.3463	3.3463
C3	1.3181	2.6363		3.3463	3.3463	1.0954	1.0954
H4	2.1122	1.0954	3.3463		1.8607	4.0143	4.0143
H5	2.1122	1.0954	3.3463	1.8607		4.0143	4.0143
H6	2.1122	3.3463	1.0954	4.0143	4.0143		1.8607
H7	2.1122	3.3463	1.0954	4.0143	4.0143	1.8607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.859	C1	C2	H5	121.859
C1	C3	H6	121.859	C1	C3	H7	121.859
C2	C1	C3	180.000	H4	C2	H5	116.283
H6	C3	H7	116.283

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBEPBE/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	0.245
2	C	-0.461
3	C	-0.461
4	H	0.169
5	H	0.169
6	H	0.169
7	H	0.169

<r²>	49.787
(<r²>)^1/2	7.056

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)