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	hartrees
Energy at 0K	-24.672888
Energy at 298.15K	-24.674962
HF Energy	-24.173033
Nuclear repulsion energy	45.043499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	3010	0.00
2	A_g	2135	2034	0.00
3	A_g	1485	1415	0.00
4	A_g	874	833	0.00
5	A_u	776	740	0.00
6	B_1u	3161	3012	4.39
7	B_1u	1637	1559	4.38
8	B_1u	1422	1355	0.06
9	B_2g	808	770	0.00
10	B_2g	541	515	0.00
11	B_2u	3258	3104	6.55
12	B_2u	1050	1001	0.18
13	B_2u	232	221	8.79
14	B_3g	3258	3104	0.00
15	B_3g	1012	965	0.00
16	B_3g	359	342	0.00
17	B_3u	810	772	122.43
18	B_3u	257	245	5.73

Atom	y (Å)	z (Å)
C1	0.000	0.642
C2	0.000	-0.642
C3	0.000	1.977
C4	0.000	-1.977
H5	0.932	2.538
H6	-0.932	2.538
H7	0.932	-2.538
H8	-0.932	-2.538

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2833	1.3349	2.6183	2.1129	2.1129	3.3133	3.3133
C2	1.2833		2.6183	1.3349	3.3133	3.3133	2.1129	2.1129
C3	1.3349	2.6183		3.9532	1.0882	1.0882	4.6097	4.6097
C4	2.6183	1.3349	3.9532		4.6097	4.6097	1.0882	1.0882
H5	2.1129	3.3133	1.0882	4.6097		1.8646	5.0756	5.4073
H6	2.1129	3.3133	1.0882	4.6097	1.8646		5.4073	5.0756
H7	3.3133	2.1129	4.6097	1.0882	5.0756	5.4073		1.8646
H8	3.3133	2.1129	4.6097	1.0882	5.4073	5.0756	1.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.045
C1	C3	H6	121.045	C2	C1	C3	180.000
C2	C4	H7	121.045	C2	C4	H8	121.045
H5	C3	H6	117.911	H7	C4	H8	117.911

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2/CEP-121G*

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	0.489
2	C	0.489
3	C	-0.885
4	C	-0.885
5	H	0.198
6	H	0.198
7	H	0.198
8	H	0.198

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)