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	hartrees
Energy at 0K	-152.977595
Energy at 298.15K	-152.979646
Nuclear repulsion energy	88.938338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3061	3006	0.00
2	A_g	2235	2194	0.00
3	A_g	1451	1425	0.00
4	A_g	907	891	0.00
5	A_u	773	759	0.00
6	B_1u	3063	3008	0.09
7	B_1u	1683	1653	13.62
8	B_1u	1406	1381	2.93
9	B_2g	876	860	0.00
10	B_2g	566	556	0.00
11	B_2u	3138	3082	1.66
12	B_2u	1037	1019	3.11
13	B_2u	217	213	8.24
14	B_3g	3138	3082	0.00
15	B_3g	1018	1000	0.00
16	B_3g	347	341	0.00
17	B_3u	878	862	151.56
18	B_3u	222	218	5.41

Atom	y (Å)	z (Å)
C1	0.000	0.633
C2	0.000	-0.633
C3	0.000	1.946
C4	0.000	-1.946
H5	0.934	2.523
H6	-0.934	2.523
H7	0.934	-2.523
H8	-0.934	-2.523

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2662	1.3133	2.5794	2.1076	2.1076	3.2910	3.2910
C2	1.2662		2.5794	1.3133	3.2910	3.2910	2.1076	2.1076
C3	1.3133	2.5794		3.8927	1.0971	1.0971	4.5655	4.5655
C4	2.5794	1.3133	3.8927		4.5655	4.5655	1.0971	1.0971
H5	2.1076	3.2910	1.0971	4.5655		1.8671	5.0454	5.3798
H6	2.1076	3.2910	1.0971	4.5655	1.8671		5.3798	5.0454
H7	3.2910	2.1076	4.5655	1.0971	5.0454	5.3798		1.8671
H8	3.2910	2.1076	4.5655	1.0971	5.3798	5.0454	1.8671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.689
C1	C3	H6	121.689	C2	C1	C3	180.000
C2	C4	H7	121.689	C2	C4	H8	121.689
H5	C3	H6	116.621	H7	C4	H8	116.621

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: LSDA/3-21G*

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	0.031
2	C	0.031
3	C	-0.510
4	C	-0.510
5	H	0.239
6	H	0.239
7	H	0.239
8	H	0.239

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)