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	hartrees
Energy at 0K	-116.654291
Energy at 298.15K	-116.657046
HF Energy	-116.654291
Nuclear repulsion energy	59.513551

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	3155	3016	0.00	315.02	0.07	0.13
2	A₁	1491	1425	0.00	13.76	0.75	0.86
3	A₁	1120	1071	0.00	58.91	0.27	0.42
4	B₁	889	850	0.00	5.32	0.75	0.86
5	B₂	3153	3014	0.72	50.44	0.75	0.86
6	B₂	2080	1988	95.63	0.12	0.75	0.86
7	B₂	1428	1365	4.72	0.01	0.75	0.86
8	E	3236	3094	0.62	95.85	0.75	0.86
8	E	3236	3094	0.62	95.85	0.75	0.86
9	E	1023	978	0.45	0.28	0.75	0.86
9	E	1023	978	0.45	0.28	0.75	0.86
10	E	887	848	58.86	1.20	0.75	0.86
10	E	887	848	58.86	1.20	0.75	0.86
11	E	377	360	6.80	1.74	0.75	0.86
11	E	377	360	6.80	1.74	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	1.856
H5	0.000	-0.928	1.856
H6	0.928	0.000	-1.856
H7	-0.928	0.000	-1.856

	C1	C2	C3	H4	H5	H6	H7
C1		1.2982	1.2982	2.0747	2.0747	2.0747	2.0747
C2	1.2982		2.5964	1.0823	1.0823	3.2875	3.2875
C3	1.2982	2.5964		3.2875	3.2875	1.0823	1.0823
H4	2.0747	1.0823	3.2875		1.8553	3.9365	3.9365
H5	2.0747	1.0823	3.2875	1.8553		3.9365	3.9365
H6	2.0747	3.2875	1.0823	3.9365	3.9365		1.8553
H7	2.0747	3.2875	1.0823	3.9365	3.9365	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.006	C1	C2	H5	121.006
C1	C3	H6	121.006	C1	C3	H7	121.006
C2	C1	C3	180.000	H4	C2	H5	117.988
H6	C3	H7	117.988

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: wB97X-D/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	0.114
2	C	-0.312
3	C	-0.312
4	H	0.127
5	H	0.127
6	H	0.127
7	H	0.127

<r²>	48.664
(<r²>)^1/2	6.976

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)