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	hartrees
Energy at 0K	-154.314581
Energy at 298.15K	-154.316613
HF Energy	-153.718847
Nuclear repulsion energy	88.632316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3167	3000	0.00
2	A_g	2186	2071	0.00
3	A_g	1486	1407	0.00
4	A_g	888	841	0.00
5	A_u	785	744	0.00
6	B_1u	3170	3002	1.77
7	B_1u	1667	1579	4.49
8	B_1u	1426	1350	0.81
9	B_2g	854	809	0.00
10	B_2g	517	490	0.00
11	B_2u	3259	3087	4.09
12	B_2u	1053	998	0.00
13	B_2u	224	212	7.76
14	B_3g	3260	3087	0.00
15	B_3g	1025	971	0.00
16	B_3g	346	327	0.00
17	B_3u	857	812	107.63
18	B_3u	227	215	5.93

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.960
C4	0.000	-1.960
H5	0.928	2.523
H6	-0.928	2.523
H7	0.928	-2.523
H8	-0.928	-2.523

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2726	1.3236	2.5962	2.1031	2.1031	3.2933	3.2933
C2	1.2726		2.5962	1.3236	3.2933	3.2933	2.1031	2.1031
C3	1.3236	2.5962		3.9197	1.0860	1.0860	4.5784	4.5784
C4	2.5962	1.3236	3.9197		4.5784	4.5784	1.0860	1.0860
H5	2.1031	3.2933	1.0860	4.5784		1.8567	5.0468	5.3775
H6	2.1031	3.2933	1.0860	4.5784	1.8567		5.3775	5.0468
H7	3.2933	2.1031	4.5784	1.0860	5.0468	5.3775		1.8567
H8	3.2933	2.1031	4.5784	1.0860	5.3775	5.0468	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.259
C1	C3	H6	121.259	C2	C1	C3	180.000
C2	C4	H7	121.259	C2	C4	H8	121.259
H5	C3	H6	117.481	H7	C4	H8	117.481

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2=FULL/6-311G*

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	0.040
2	C	0.040
3	C	-0.528
4	C	-0.528
5	H	0.244
6	H	0.244
7	H	0.244
8	H	0.244

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)