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	hartrees
Energy at 0K	-116.651645
Energy at 298.15K	-116.654394
HF Energy	-116.651645
Nuclear repulsion energy	59.498556

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	3149	3149	0.00	323.71	0.07	0.14
2	A₁	1490	1490	0.00	13.62	0.73	0.84
3	A₁	1119	1119	0.00	68.91	0.18	0.30
4	B₁	888	888	0.00	0.56	0.75	0.86
5	B₂	3146	3146	0.61	33.53	0.75	0.86
6	B₂	2073	2073	102.94	4.74	0.75	0.86
7	B₂	1428	1428	4.77	0.24	0.75	0.86
8	E	3229	3229	0.29	91.81	0.75	0.86
8	E	3229	3229	0.29	91.81	0.75	0.86
9	E	1022	1022	0.88	0.16	0.75	0.86
9	E	1022	1022	0.88	0.16	0.75	0.86
10	E	888	888	60.23	3.31	0.75	0.86
10	E	888	888	60.23	3.31	0.75	0.86
11	E	376	376	7.73	0.67	0.75	0.86
11	E	376	376	7.73	0.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.298
C3	0.000	0.000	-1.298
H4	0.000	0.928	1.857
H5	0.000	-0.928	1.857
H6	0.928	0.000	-1.857
H7	-0.928	0.000	-1.857

	C1	C2	C3	H4	H5	H6	H7
C1		1.2985	1.2985	2.0754	2.0754	2.0754	2.0754
C2	1.2985		2.5969	1.0826	1.0826	3.2886	3.2886
C3	1.2985	2.5969		3.2886	3.2886	1.0826	1.0826
H4	2.0754	1.0826	3.2886		1.8554	3.9381	3.9381
H5	2.0754	1.0826	3.2886	1.8554		3.9381	3.9381
H6	2.0754	3.2886	1.0826	3.9381	3.9381		1.8554
H7	2.0754	3.2886	1.0826	3.9381	3.9381	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.030	C1	C2	H5	121.030
C1	C3	H6	121.030	C1	C3	H7	121.030
C2	C1	C3	180.000	H4	C2	H5	117.940
H6	C3	H7	117.940

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.424
2	C	-0.570
3	C	-0.570
4	H	0.179
5	H	0.179
6	H	0.179
7	H	0.179

<r²>	48.778
(<r²>)^1/2	6.984

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)