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	hartrees
Energy at 0K	-116.604981
Energy at 298.15K	-116.607677
HF Energy	-116.604981
Nuclear repulsion energy	59.131133

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	3163	3163	0.00	365.71	0.07	0.13
2	A₁	1466	1466	0.00	14.09	0.74	0.85
3	A₁	1119	1119	0.00	71.85	0.16	0.28
4	B₁	876	876	0.00	0.90	0.75	0.86
5	B₂	3160	3160	0.75	35.38	0.75	0.86
6	B₂	2079	2079	90.62	3.97	0.75	0.86
7	B₂	1402	1402	4.67	0.35	0.75	0.86
8	E	3251	3251	0.56	103.14	0.75	0.86
8	E	3251	3251	0.56	103.14	0.75	0.86
9	E	993	993	1.50	0.16	0.75	0.86
9	E	993	993	1.50	0.16	0.75	0.86
10	E	882	882	56.15	2.01	0.75	0.86
10	E	882	882	56.15	2.01	0.75	0.86
11	E	356	356	7.52	0.64	0.75	0.86
11	E	356	356	7.52	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.307
C3	0.000	0.000	-1.307
H4	0.000	0.932	1.869
H5	0.000	-0.932	1.869
H6	0.932	0.000	-1.869
H7	-0.932	0.000	-1.869

	C1	C2	C3	H4	H5	H6	H7
C1		1.3069	1.3069	2.0886	2.0886	2.0886	2.0886
C2	1.3069		2.6138	1.0883	1.0883	3.3100	3.3100
C3	1.3069	2.6138		3.3100	3.3100	1.0883	1.0883
H4	2.0886	1.0883	3.3100		1.8635	3.9639	3.9639
H5	2.0886	1.0883	3.3100	1.8635		3.9639	3.9639
H6	2.0886	3.3100	1.0883	3.9639	3.9639		1.8635
H7	2.0886	3.3100	1.0883	3.9639	3.9639	1.8635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.112	C1	C2	H5	121.112
C1	C3	H6	121.112	C1	C3	H7	121.112
C2	C1	C3	180.000	H4	C2	H5	117.775
H6	C3	H7	117.775

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B1B95/daug-cc-pVDZ

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	-0.341
2	C	1.386
3	C	1.386
4	H	-0.608
5	H	-0.608
6	H	-0.608
7	H	-0.608

<r²>	49.310
(<r²>)^1/2	7.022

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)