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	hartrees
Energy at 0K	-116.651288
Energy at 298.15K	-116.653950
HF Energy	-116.651288
Nuclear repulsion energy	59.041353

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	3046	3036	0.00	395.05	0.08	0.14
2	A₁	1445	1440	0.00	20.51	0.73	0.84
3	A₁	1080	1076	0.00	66.83	0.15	0.26
4	B₁	861	858	0.00	0.56	0.75	0.86
5	B₂	3042	3031	4.43	37.82	0.75	0.86
6	B₂	1975	1968	82.47	5.15	0.75	0.86
7	B₂	1394	1389	3.84	0.30	0.75	0.86
8	E	3108	3098	1.56	117.02	0.75	0.86
8	E	3108	3098	1.56	117.02	0.75	0.86
9	E	994	990	1.49	0.10	0.75	0.86
9	E	994	990	1.49	0.10	0.75	0.86
10	E	833	830	52.27	1.88	0.75	0.86
10	E	833	830	52.27	1.88	0.75	0.86
11	E	359	358	7.28	0.47	0.75	0.86
11	E	359	358	7.28	0.47	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	0.930	1.877
H5	0.000	-0.930	1.877
H6	0.930	0.000	-1.877
H7	-0.930	0.000	-1.877

	C1	C2	C3	H4	H5	H6	H7
C1		1.3085	1.3085	2.0948	2.0948	2.0948	2.0948
C2	1.3085		2.6170	1.0898	1.0898	3.3186	3.3186
C3	1.3085	2.6170		3.3186	3.3186	1.0898	1.0898
H4	2.0948	1.0898	3.3186		1.8594	3.9779	3.9779
H5	2.0948	1.0898	3.3186	1.8594		3.9779	3.9779
H6	2.0948	3.3186	1.0898	3.9779	3.9779		1.8594
H7	2.0948	3.3186	1.0898	3.9779	3.9779	1.8594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.451	C1	C2	H5	121.451
C1	C3	H6	121.451	C1	C3	H7	121.451
C2	C1	C3	180.000	H4	C2	H5	117.097
H6	C3	H7	117.097

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: BLYP/aug-cc-pVTZ

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	0.752
2	C	-0.846
3	C	-0.846
4	H	0.235
5	H	0.235
6	H	0.235
7	H	0.235

<r²>	49.694
(<r²>)^1/2	7.049

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)