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	hartrees
Energy at 0K	-153.193980
Energy at 298.15K	-153.195552
HF Energy	-152.835611
Nuclear repulsion energy	88.386053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3157	3014	0.00
2	A_g	2181	2083	0.00
3	A_g	1554	1484	0.00
4	A_g	883	843	0.00
5	A_u	807	771	0.00
6	B_1u	3159	3016	2.36
7	B_1u	1651	1576	1.68
8	B_1u	1490	1422	0.02
9	B_2g	923	882	0.00
10	B_2g	221	211	0.00
11	B_2u	3234	3088	9.57
12	B_2u	1121	1070	0.40
13	B_2u	206	197	7.01
14	B_3g	3234	3087	0.00
15	B_3g	1098	1048	0.00
16	B_3g	238	227	0.00
17	B_3u	930	888	116.11
18	B_3u	186	178	4.11

Atom	y (Å)	z (Å)
C1	0.000	0.638
C2	0.000	-0.638
C3	0.000	1.965
C4	0.000	-1.965
H5	0.924	2.538
H6	-0.924	2.538
H7	0.924	-2.538
H8	-0.924	-2.538

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2756	1.3275	2.6031	2.1133	2.1133	3.3079	3.3079
C2	1.2756		2.6031	1.3275	3.3079	3.3079	2.1133	2.1133
C3	1.3275	2.6031		3.9306	1.0874	1.0874	4.5975	4.5975
C4	2.6031	1.3275	3.9306		4.5975	4.5975	1.0874	1.0874
H5	2.1133	3.3079	1.0874	4.5975		1.8484	5.0767	5.4027
H6	2.1133	3.3079	1.0874	4.5975	1.8484		5.4027	5.0767
H7	3.3079	2.1133	4.5975	1.0874	5.0767	5.4027		1.8484
H8	3.3079	2.1133	4.5975	1.0874	5.4027	5.0767	1.8484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.800
C1	C3	H6	121.800	C2	C1	C3	180.000
C2	C4	H7	121.800	C2	C4	H8	121.800
H5	C3	H6	116.401	H7	C4	H8	116.401

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2=FULL/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	-0.062
2	C	-0.062
3	C	-0.359
4	C	-0.359
5	H	0.210
6	H	0.210
7	H	0.210
8	H	0.210

<r²>	94.725
(<r²>)^1/2	9.733

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: MP2=FULL/3-21G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)