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	hartrees
Energy at 0K	-153.187315
Energy at 298.15K	-153.188846
HF Energy	-152.835555
Nuclear repulsion energy	88.371626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3157	3013	0.00
2	A_g	2180	2081	0.00
3	A_g	1554	1483	0.00
4	A_g	883	843	0.00
5	A_u	807	770	0.00
6	B_1u	3158	3014	2.44
7	B_1u	1651	1576	1.65
8	B_1u	1490	1422	0.02
9	B_2g	923	881	0.00
10	B_2g	204	195	0.00
11	B_2u	3233	3086	9.65
12	B_2u	1121	1070	0.39
13	B_2u	205	195	7.02
14	B_3g	3233	3086	0.00
15	B_3g	1097	1047	0.00
16	B_3g	230	219	0.00
17	B_3u	929	887	116.08
18	B_3u	184	176	4.10

Atom	y (Å)	z (Å)
C1	0.000	0.638
C2	0.000	-0.638
C3	0.000	1.966
C4	0.000	-1.966
H5	0.924	2.539
H6	-0.924	2.539
H7	0.924	-2.539
H8	-0.924	-2.539

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2759	1.3277	2.6036	2.1136	2.1136	3.3084	3.3084
C2	1.2759		2.6036	1.3277	3.3084	3.3084	2.1136	2.1136
C3	1.3277	2.6036		3.9313	1.0875	1.0875	4.5982	4.5982
C4	2.6036	1.3277	3.9313		4.5982	4.5982	1.0875	1.0875
H5	2.1136	3.3084	1.0875	4.5982		1.8486	5.0774	5.4035
H6	2.1136	3.3084	1.0875	4.5982	1.8486		5.4035	5.0774
H7	3.3084	2.1136	4.5982	1.0875	5.0774	5.4035		1.8486
H8	3.3084	2.1136	4.5982	1.0875	5.4035	5.0774	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.798
C1	C3	H6	121.798	C2	C1	C3	180.000
C2	C4	H7	121.798	C2	C4	H8	121.798
H5	C3	H6	116.403	H7	C4	H8	116.403

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2/3-21G

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	-0.063
2	C	-0.063
3	C	-0.358
4	C	-0.358
5	H	0.211
6	H	0.211
7	H	0.211
8	H	0.211

<r²>	94.751
(<r²>)^1/2	9.734

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)