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	hartrees
Energy at 0K	-153.781708
Energy at 298.15K	-153.783875
Nuclear repulsion energy	88.558947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3081	3018	0.00
2	A_g	2234	2189	0.00
3	A_g	1443	1414	0.00
4	A_g	906	887	0.00
5	A_u	766	750	0.00
6	B_1u	3083	3020	1.16
7	B_1u	1688	1653	16.17
8	B_1u	1396	1368	2.66
9	B_2g	894	876	0.00
10	B_2g	613	601	0.00
11	B_2u	3164	3099	6.90
12	B_2u	1032	1011	1.59
13	B_2u	227	223	6.93
14	B_3g	3164	3099	0.00
15	B_3g	1013	992	0.00
16	B_3g	391	383	0.00
17	B_3u	891	873	146.98
18	B_3u	238	233	4.22

Atom	y (Å)	z (Å)
C1	0.000	0.637
C2	0.000	-0.637
C3	0.000	1.956
C4	0.000	-1.956
H5	0.931	2.536
H6	-0.931	2.536
H7	0.931	-2.536
H8	-0.931	-2.536

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2736	1.3196	2.5932	2.1151	2.1151	3.3065	3.3065
C2	1.2736		2.5932	1.3196	3.3065	3.3065	2.1151	2.1151
C3	1.3196	2.5932		3.9128	1.0967	1.0967	4.5877	4.5877
C4	2.5932	1.3196	3.9128		4.5877	4.5877	1.0967	1.0967
H5	2.1151	3.3065	1.0967	4.5877		1.8623	5.0717	5.4028
H6	2.1151	3.3065	1.0967	4.5877	1.8623		5.4028	5.0717
H7	3.3065	2.1151	4.5877	1.0967	5.0717	5.4028		1.8623
H8	3.3065	2.1151	4.5877	1.0967	5.4028	5.0717	1.8623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.892
C1	C3	H6	121.892	C2	C1	C3	180.000
C2	C4	H7	121.892	C2	C4	H8	121.892
H5	C3	H6	116.215	H7	C4	H8	116.215

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: LSDA/6-31G

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	0.111
2	C	0.111
3	C	-0.483
4	C	-0.483
5	H	0.186
6	H	0.186
7	H	0.186
8	H	0.186

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)