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	hartrees
Energy at 0K	-116.641546
Energy at 298.15K	-116.644290
HF Energy	-116.641546
Nuclear repulsion energy	59.385878

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	3149	3012	0.00	290.90	0.07	0.13
2	A₁	1486	1421	0.00	15.63	0.73	0.84
3	A₁	1118	1069	0.00	55.98	0.30	0.47
4	B₁	889	850	0.00	8.27	0.75	0.86
5	B₂	3146	3009	1.59	58.50	0.75	0.86
6	B₂	2083	1993	85.24	0.04	0.75	0.86
7	B₂	1423	1361	4.92	0.00	0.75	0.86
8	E	3231	3091	1.30	101.59	0.75	0.86
8	E	3231	3091	1.30	101.59	0.75	0.86
9	E	1021	977	0.11	0.38	0.75	0.86
9	E	1021	977	0.11	0.38	0.75	0.86
10	E	882	844	62.34	0.65	0.75	0.86
10	E	882	844	62.34	0.65	0.75	0.86
11	E	375	359	7.27	2.14	0.75	0.86
11	E	375	359	7.27	2.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.301
C3	0.000	0.000	-1.301
H4	0.000	0.930	1.860
H5	0.000	-0.930	1.860
H6	0.930	0.000	-1.860
H7	-0.930	0.000	-1.860

	C1	C2	C3	H4	H5	H6	H7
C1		1.3009	1.3009	2.0792	2.0792	2.0792	2.0792
C2	1.3009		2.6018	1.0848	1.0848	3.2946	3.2946
C3	1.3009	2.6018		3.2946	3.2946	1.0848	1.0848
H4	2.0792	1.0848	3.2946		1.8594	3.9452	3.9452
H5	2.0792	1.0848	3.2946	1.8594		3.9452	3.9452
H6	2.0792	3.2946	1.0848	3.9452	3.9452		1.8594
H7	2.0792	3.2946	1.0848	3.9452	3.9452	1.8594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.012	C1	C2	H5	121.012
C1	C3	H6	121.012	C1	C3	H7	121.012
C2	C1	C3	180.000	H4	C2	H5	117.976
H6	C3	H7	117.976

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: wB97X-D/6-311G**

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	-0.028
2	C	-0.277
3	C	-0.277
4	H	0.146
5	H	0.146
6	H	0.146
7	H	0.146

<r²>	48.788
(<r²>)^1/2	6.985

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)