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	hartrees
Energy at 0K	-116.627863
Energy at 298.15K	-116.630606
HF Energy	-116.627863
Nuclear repulsion energy	59.251996

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	3176	3022	0.00	295.00	0.05	0.10
2	A₁	1499	1426	0.00	20.11	0.65	0.79
3	A₁	1129	1074	0.00	53.91	0.32	0.48
4	B₁	891	848	0.00	19.96	0.75	0.86
5	B₂	3172	3019	1.67	47.90	0.75	0.86
6	B₂	2098	1996	62.91	0.06	0.75	0.86
7	B₂	1435	1366	3.30	0.32	0.75	0.86
8	E	3256	3098	1.70	104.16	0.75	0.86
8	E	3256	3098	1.70	104.16	0.75	0.86
9	E	1022	973	0.01	0.34	0.75	0.86
9	E	1022	973	0.01	0.34	0.75	0.86
10	E	870	828	61.59	0.06	0.75	0.86
10	E	870	828	61.59	0.06	0.75	0.86
11	E	383	364	3.90	3.03	0.75	0.86
11	E	383	364	3.90	3.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.304
C3	0.000	0.000	-1.304
H4	0.000	0.928	1.868
H5	0.000	-0.928	1.868
H6	0.928	0.000	-1.868
H7	-0.928	0.000	-1.868

	C1	C2	C3	H4	H5	H6	H7
C1		1.3042	1.3042	2.0856	2.0856	2.0856	2.0856
C2	1.3042		2.6085	1.0856	1.0856	3.3050	3.3050
C3	1.3042	2.6085		3.3050	3.3050	1.0856	1.0856
H4	2.0856	1.0856	3.3050		1.8557	3.9595	3.9595
H5	2.0856	1.0856	3.3050	1.8557		3.9595	3.9595
H6	2.0856	3.3050	1.0856	3.9595	3.9595		1.8557
H7	2.0856	3.3050	1.0856	3.9595	3.9595	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.276	C1	C2	H5	121.276
C1	C3	H6	121.276	C1	C3	H7	121.276
C2	C1	C3	180.000	H4	C2	H5	117.447
H6	C3	H7	117.447

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: mPW1PW91/6-31G**

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	0.285
2	C	-0.454
3	C	-0.454
4	H	0.156
5	H	0.156
6	H	0.156
7	H	0.156

<r²>	48.791
(<r²>)^1/2	6.985

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)