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	hartrees
Energy at 0K	-116.645893
Energy at 298.15K	-116.648614
HF Energy	-116.645893
Nuclear repulsion energy	59.368606

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	3152	3008	0.00	289.92	0.07	0.14
2	A₁	1494	1426	0.00	17.50	0.70	0.83
3	A₁	1121	1070	0.00	53.45	0.30	0.46
4	B₁	893	853	0.00	9.01	0.75	0.86
5	B₂	3149	3005	4.77	57.52	0.75	0.86
6	B₂	2081	1986	73.24	0.10	0.75	0.86
7	B₂	1434	1369	4.60	0.00	0.75	0.86
8	E	3228	3081	2.88	103.75	0.75	0.86
8	E	3228	3081	2.88	103.75	0.75	0.86
9	E	1026	979	0.04	0.27	0.75	0.86
9	E	1026	979	0.04	0.27	0.75	0.86
10	E	862	822	64.37	0.66	0.75	0.86
10	E	862	822	64.37	0.66	0.75	0.86
11	E	372	355	6.77	2.06	0.75	0.86
11	E	372	355	6.77	2.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.301
C3	0.000	0.000	-1.301
H4	0.000	0.927	1.865
H5	0.000	-0.927	1.865
H6	0.927	0.000	-1.865
H7	-0.927	0.000	-1.865

	C1	C2	C3	H4	H5	H6	H7
C1		1.3008	1.3008	2.0829	2.0829	2.0829	2.0829
C2	1.3008		2.6016	1.0853	1.0853	3.2990	3.2990
C3	1.3008	2.6016		3.2990	3.2990	1.0853	1.0853
H4	2.0829	1.0853	3.2990		1.8539	3.9541	3.9541
H5	2.0829	1.0853	3.2990	1.8539		3.9541	3.9541
H6	2.0829	3.2990	1.0853	3.9541	3.9541		1.8539
H7	2.0829	3.2990	1.0853	3.9541	3.9541	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.339	C1	C2	H5	121.339
C1	C3	H6	121.339	C1	C3	H7	121.339
C2	C1	C3	180.000	H4	C2	H5	117.321
H6	C3	H7	117.321

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: mPW1PW91/6-311G*

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	0.141
2	C	-0.551
3	C	-0.551
4	H	0.240
5	H	0.240
6	H	0.240
7	H	0.240

<r²>	48.846
(<r²>)^1/2	6.989

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)