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	hartrees
Energy at 0K	-116.631880
Energy at 298.15K	-116.634620
HF Energy	-116.631880
Nuclear repulsion energy	59.538456

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	3159	3023	0.00	326.18	0.07	0.13
2	A₁	1485	1421	0.00	17.22	0.75	0.85
3	A₁	1124	1075	0.00	60.08	0.26	0.41
4	B₁	888	850	0.00	3.02	0.75	0.86
5	B₂	3155	3019	0.70	56.50	0.75	0.86
6	B₂	2082	1993	88.47	2.91	0.75	0.86
7	B₂	1423	1361	5.23	0.03	0.75	0.86
8	E	3237	3097	0.62	99.90	0.75	0.86
8	E	3237	3097	0.62	99.90	0.75	0.86
9	E	1015	971	0.09	0.16	0.75	0.86
9	E	1015	971	0.09	0.16	0.75	0.86
10	E	877	839	64.69	0.42	0.75	0.86
10	E	877	839	64.69	0.42	0.75	0.86
11	E	375	359	7.91	1.19	0.75	0.86
11	E	375	359	7.91	1.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.297
C3	0.000	0.000	-1.297
H4	0.000	0.926	1.858
H5	0.000	-0.926	1.858
H6	0.926	0.000	-1.858
H7	-0.926	0.000	-1.858

	C1	C2	C3	H4	H5	H6	H7
C1		1.2972	1.2972	2.0757	2.0757	2.0757	2.0757
C2	1.2972		2.5945	1.0823	1.0823	3.2880	3.2880
C3	1.2972	2.5945		3.2880	3.2880	1.0823	1.0823
H4	2.0757	1.0823	3.2880		1.8517	3.9394	3.9394
H5	2.0757	1.0823	3.2880	1.8517		3.9394	3.9394
H6	2.0757	3.2880	1.0823	3.9394	3.9394		1.8517
H7	2.0757	3.2880	1.0823	3.9394	3.9394	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.190	C1	C2	H5	121.190
C1	C3	H6	121.190	C1	C3	H7	121.190
C2	C1	C3	180.000	H4	C2	H5	117.620
H6	C3	H7	117.620

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B1B95/TZVP

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	0.082
2	C	-0.326
3	C	-0.326
4	H	0.142
5	H	0.142
6	H	0.142
7	H	0.142

<r²>	48.708
(<r²>)^1/2	6.979

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)