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	hartrees
Energy at 0K	-154.218052
Energy at 298.15K	-154.220105
HF Energy	-153.695948
Nuclear repulsion energy	88.623183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3016	0.00
2	A_g	2207	2067	0.00
3	A_g	1518	1422	0.00
4	A_g	903	846	0.00
5	A_u	793	743	0.00
6	B_1u	3223	3018	2.67
7	B_1u	1694	1587	1.08
8	B_1u	1451	1358	0.01
9	B_2g	876	820	0.00
10	B_2g	514	482	0.00
11	B_2u	3316	3106	6.60
12	B_2u	1069	1001	0.23
13	B_2u	226	212	5.12
14	B_3g	3316	3106	0.00
15	B_3g	1041	975	0.00
16	B_3g	342	321	0.00
17	B_3u	878	823	90.59
18	B_3u	229	214	2.76

Atom	y (Å)	z (Å)
C1	0.000	0.638
C2	0.000	-0.638
C3	0.000	1.961
C4	0.000	-1.961
H5	0.925	2.524
H6	-0.925	2.524
H7	0.925	-2.524
H8	-0.925	-2.524

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2756	1.3236	2.5992	2.1004	2.1004	3.2940	3.2940
C2	1.2756		2.5992	1.3236	3.2940	3.2940	2.1004	2.1004
C3	1.3236	2.5992		3.9229	1.0823	1.0823	4.5795	4.5795
C4	2.5992	1.3236	3.9229		4.5795	4.5795	1.0823	1.0823
H5	2.1004	3.2940	1.0823	4.5795		1.8495	5.0474	5.3756
H6	2.1004	3.2940	1.0823	4.5795	1.8495		5.3756	5.0474
H7	3.2940	2.1004	4.5795	1.0823	5.0474	5.3756		1.8495
H8	3.2940	2.1004	4.5795	1.0823	5.3756	5.0474	1.8495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.299
C1	C3	H6	121.299	C2	C1	C3	180.000
C2	C4	H7	121.299	C2	C4	H8	121.299
H5	C3	H6	117.402	H7	C4	H8	117.402

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2/6-31G**

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	0.106
2	C	0.106
3	C	-0.383
4	C	-0.383
5	H	0.139
6	H	0.139
7	H	0.139
8	H	0.139

<r²>	93.960
(<r²>)^1/2	9.693

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)