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	hartrees
Energy at 0K	-116.705534
Energy at 298.15K	-116.708254
HF Energy	-116.705534
Nuclear repulsion energy	59.316992

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	3121	3121	0.00	352.84	0.08	0.14
2	A₁	1485	1485	0.00	17.55	0.75	0.86
3	A₁	1107	1107	0.00	65.50	0.16	0.28
4	B₁	887	887	0.00	0.52	0.75	0.86
5	B₂	3117	3117	3.43	36.07	0.75	0.86
6	B₂	2033	2033	80.42	5.47	0.75	0.86
7	B₂	1433	1433	3.68	0.22	0.75	0.86
8	E	3191	3191	1.30	104.66	0.75	0.86
8	E	3191	3191	1.30	104.66	0.75	0.86
9	E	1016	1016	2.04	0.07	0.75	0.86
9	E	1016	1016	2.04	0.07	0.75	0.86
10	E	869	869	56.35	2.77	0.75	0.86
10	E	869	869	56.35	2.77	0.75	0.86
11	E	368	368	7.28	0.62	0.75	0.86
11	E	368	368	7.28	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.303
C3	0.000	0.000	-1.303
H4	0.000	0.927	1.866
H5	0.000	-0.927	1.866
H6	0.927	0.000	-1.866
H7	-0.927	0.000	-1.866

	C1	C2	C3	H4	H5	H6	H7
C1		1.3027	1.3027	2.0837	2.0837	2.0837	2.0837
C2	1.3027		2.6055	1.0845	1.0845	3.3018	3.3018
C3	1.3027	2.6055		3.3018	3.3018	1.0845	1.0845
H4	2.0837	1.0845	3.3018		1.8530	3.9561	3.9561
H5	2.0837	1.0845	3.3018	1.8530		3.9561	3.9561
H6	2.0837	3.3018	1.0845	3.9561	3.9561		1.8530
H7	2.0837	3.3018	1.0845	3.9561	3.9561	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.314	C1	C2	H5	121.314
C1	C3	H6	121.314	C1	C3	H7	121.314
C2	C1	C3	180.000	H4	C2	H5	117.371
H6	C3	H7	117.371

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.500
2	C	-0.502
3	C	-0.502
4	H	0.126
5	H	0.126
6	H	0.126
7	H	0.126

<r²>	49.076
(<r²>)^1/2	7.005

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)