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	hartrees
Energy at 0K	-116.636112
Energy at 298.15K	-116.638798
HF Energy	-116.636112
Nuclear repulsion energy	59.048332

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	3161	3029	0.00	361.18	0.07	0.13
2	A₁	1468	1407	0.00	13.99	0.74	0.85
3	A₁	1119	1072	0.00	71.05	0.17	0.29
4	B₁	877	840	0.00	0.52	0.75	0.86
5	B₂	3159	3027	1.16	34.73	0.75	0.86
6	B₂	2075	1988	91.14	5.00	0.75	0.86
7	B₂	1405	1347	5.07	0.33	0.75	0.86
8	E	3249	3113	0.49	101.68	0.75	0.86
8	E	3249	3113	0.49	101.68	0.75	0.86
9	E	996	955	1.54	0.15	0.75	0.86
9	E	996	955	1.54	0.15	0.75	0.86
10	E	876	839	57.16	2.32	0.75	0.86
10	E	876	839	57.16	2.32	0.75	0.86
11	E	353	338	7.83	0.58	0.75	0.86
11	E	353	338	7.83	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.309
C3	0.000	0.000	-1.309
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		1.3087	1.3087	2.0917	2.0917	2.0917	2.0917
C2	1.3087		2.6173	1.0900	1.0900	3.3148	3.3148
C3	1.3087	2.6173		3.3148	3.3148	1.0900	1.0900
H4	2.0917	1.0900	3.3148		1.8661	3.9699	3.9699
H5	2.0917	1.0900	3.3148	1.8661		3.9699	3.9699
H6	2.0917	3.3148	1.0900	3.9699	3.9699		1.8661
H7	2.0917	3.3148	1.0900	3.9699	3.9699	1.8661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.126	C1	C2	H5	121.126
C1	C3	H6	121.126	C1	C3	H7	121.126
C2	C1	C3	180.000	H4	C2	H5	117.747
H6	C3	H7	117.747

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: mPW1PW91/aug-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	-0.192
2	C	0.669
3	C	0.669
4	H	-0.287
5	H	-0.287
6	H	-0.287
7	H	-0.287

<r²>	49.402
(<r²>)^1/2	7.029

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)