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	hartrees
Energy at 0K	-116.636650
Energy at 298.15K	-116.639350
HF Energy	-116.636650
Nuclear repulsion energy	59.058260

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	3160	3160	0.00	361.66	0.07	0.13
2	A₁	1468	1468	0.00	14.23	0.74	0.85
3	A₁	1119	1119	0.00	73.07	0.16	0.27
4	B₁	877	877	0.00	0.74	0.75	0.86
5	B₂	3156	3156	1.12	34.68	0.75	0.86
6	B₂	2074	2074	91.45	4.33	0.75	0.86
7	B₂	1407	1407	5.00	0.34	0.75	0.86
8	E	3248	3248	0.54	102.10	0.75	0.86
8	E	3248	3248	0.54	102.10	0.75	0.86
9	E	997	997	1.57	0.16	0.75	0.86
9	E	997	997	1.57	0.16	0.75	0.86
10	E	881	881	57.26	2.31	0.75	0.86
10	E	881	881	57.26	2.31	0.75	0.86
11	E	356	356	7.83	0.64	0.75	0.86
11	E	356	356	7.83	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.308
C3	0.000	0.000	-1.308
H4	0.000	0.933	1.872
H5	0.000	-0.933	1.872
H6	0.933	0.000	-1.872
H7	-0.933	0.000	-1.872

	C1	C2	C3	H4	H5	H6	H7
C1		1.3085	1.3085	2.0915	2.0915	2.0915	2.0915
C2	1.3085		2.6169	1.0897	1.0897	3.3144	3.3144
C3	1.3085	2.6169		3.3144	3.3144	1.0897	1.0897
H4	2.0915	1.0897	3.3144		1.8654	3.9695	3.9695
H5	2.0915	1.0897	3.3144	1.8654		3.9695	3.9695
H6	2.0915	3.3144	1.0897	3.9695	3.9695		1.8654
H7	2.0915	3.3144	1.0897	3.9695	3.9695	1.8654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.141	C1	C2	H5	121.141
C1	C3	H6	121.141	C1	C3	H7	121.141
C2	C1	C3	180.000	H4	C2	H5	117.719
H6	C3	H7	117.719

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: mPW1PW91/daug-cc-pVDZ

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	-0.216
2	C	1.150
3	C	1.150
4	H	-0.521
5	H	-0.521
6	H	-0.521
7	H	-0.521

<r²>	49.395
(<r²>)^1/2	7.028

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)