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	hartrees
Energy at 0K	-116.667463
Energy at 298.15K	-116.670208
HF Energy	-116.667463
Nuclear repulsion energy	59.499061

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	3151	3019	0.00	356.00	0.07	0.13
2	A₁	1482	1420	0.00	14.55	0.75	0.86
3	A₁	1119	1072	0.00	70.61	0.16	0.27
4	B₁	887	850	0.00	0.74	0.75	0.86
5	B₂	3147	3016	0.72	33.87	0.75	0.86
6	B₂	2068	1981	95.95	4.47	0.75	0.86
7	B₂	1421	1361	5.04	0.36	0.75	0.86
8	E	3227	3092	0.25	99.47	0.75	0.86
8	E	3227	3092	0.25	99.47	0.75	0.86
9	E	1014	971	1.13	0.20	0.75	0.86
9	E	1014	971	1.13	0.20	0.75	0.86
10	E	875	838	56.90	2.24	0.75	0.86
10	E	875	838	56.90	2.24	0.75	0.86
11	E	376	361	7.76	0.59	0.75	0.86
11	E	376	361	7.76	0.59	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	0.927	1.858
H5	0.000	-0.927	1.858
H6	0.927	0.000	-1.858
H7	-0.927	0.000	-1.858

	C1	C2	C3	H4	H5	H6	H7
C1		1.2982	1.2982	2.0765	2.0765	2.0765	2.0765
C2	1.2982		2.5964	1.0829	1.0829	3.2897	3.2897
C3	1.2982	2.5964		3.2897	3.2897	1.0829	1.0829
H4	2.0765	1.0829	3.2897		1.8536	3.9408	3.9408
H5	2.0765	1.0829	3.2897	1.8536		3.9408	3.9408
H6	2.0765	3.2897	1.0829	3.9408	3.9408		1.8536
H7	2.0765	3.2897	1.0829	3.9408	3.9408	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.142	C1	C2	H5	121.142
C1	C3	H6	121.142	C1	C3	H7	121.142
C2	C1	C3	180.000	H4	C2	H5	117.716
H6	C3	H7	117.716

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: mPW1PW91/aug-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	0.666
2	C	-0.854
3	C	-0.854
4	H	0.260
5	H	0.260
6	H	0.260
7	H	0.260

<r²>	48.781
(<r²>)^1/2	6.984

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)