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	hartrees
Energy at 0K	-115.835487
Energy at 298.15K	-115.838225
HF Energy	-115.745030
Nuclear repulsion energy	59.130634

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	3165	3165	0.00	255.12	0.05	0.10
2	A₁	1549	1549	0.00	34.02	0.61	0.76
3	A₁	1119	1119	0.00	38.86	0.33	0.49
4	B₁	915	915	0.00	28.53	0.75	0.86
5	B₂	3164	3164	1.37	41.56	0.75	0.86
6	B₂	2065	2065	37.73	0.29	0.75	0.86
7	B₂	1512	1512	3.51	0.75	0.75	0.86
8	E	3236	3236	3.16	98.94	0.75	0.86
8	E	3236	3236	3.16	98.94	0.75	0.86
9	E	1087	1087	0.85	0.80	0.75	0.86
9	E	1087	1087	0.85	0.80	0.75	0.86
10	E	922	922	72.90	0.04	0.75	0.86
10	E	922	922	72.90	0.04	0.75	0.86
11	E	354	354	5.26	3.72	0.75	0.86
11	E	354	354	5.26	3.72	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	0.924	1.877
H5	0.000	-0.924	1.877
H6	0.924	0.000	-1.877
H7	-0.924	0.000	-1.877

	C1	C2	C3	H4	H5	H6	H7
C1		1.3078	1.3078	2.0917	2.0917	2.0917	2.0917
C2	1.3078		2.6156	1.0849	1.0849	3.3157	3.3157
C3	1.3078	2.6156		3.3157	3.3157	1.0849	1.0849
H4	2.0917	1.0849	3.3157		1.8477	3.9741	3.9741
H5	2.0917	1.0849	3.3157	1.8477		3.9741	3.9741
H6	2.0917	3.3157	1.0849	3.9741	3.9741		1.8477
H7	2.0917	3.3157	1.0849	3.9741	3.9741	1.8477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.621	C1	C2	H5	121.621
C1	C3	H6	121.621	C1	C3	H7	121.621
C2	C1	C3	180.000	H4	C2	H5	116.758
H6	C3	H7	116.758

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B2PLYP/3-21G*

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	0.104
2	C	-0.478
3	C	-0.478
4	H	0.213
5	H	0.213
6	H	0.213
7	H	0.213

<r²>	49.275
(<r²>)^1/2	7.020

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)