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	hartrees
Energy at 0K	-154.694640
Energy at 298.15K	-154.696793
Nuclear repulsion energy	88.910116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3166	3014	0.00
2	A_g	2235	2128	0.00
3	A_g	1474	1403	0.00
4	A_g	916	872	0.00
5	A_u	776	739	0.00
6	B_1u	3169	3016	3.74
7	B_1u	1707	1625	25.78
8	B_1u	1414	1346	0.10
9	B_2g	896	853	0.00
10	B_2g	590	562	0.00
11	B_2u	3252	3096	2.61
12	B_2u	1045	995	0.09
13	B_2u	231	220	9.74
14	B_3g	3253	3096	0.00
15	B_3g	1023	973	0.00
16	B_3g	368	351	0.00
17	B_3u	899	856	122.23
18	B_3u	238	226	8.08

Atom	y (Å)	z (Å)
C1	0.000	0.635
C2	0.000	-0.635
C3	0.000	1.952
C4	0.000	-1.952
H5	0.928	2.516
H6	-0.928	2.516
H7	0.928	-2.516
H8	-0.928	-2.516

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2710	1.3165	2.5875	2.0973	2.0973	3.2856	3.2856
C2	1.2710		2.5875	1.3165	3.2856	3.2856	2.0973	2.0973
C3	1.3165	2.5875		3.9040	1.0860	1.0860	4.5636	4.5636
C4	2.5875	1.3165	3.9040		4.5636	4.5636	1.0860	1.0860
H5	2.0973	3.2856	1.0860	4.5636		1.8558	5.0326	5.3639
H6	2.0973	3.2856	1.0860	4.5636	1.8558		5.3639	5.0326
H7	3.2856	2.0973	4.5636	1.0860	5.0326	5.3639		1.8558
H8	3.2856	2.0973	4.5636	1.0860	5.3639	5.0326	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.305
C1	C3	H6	121.305	C2	C1	C3	180.000
C2	C4	H7	121.305	C2	C4	H8	121.305
H5	C3	H6	117.389	H7	C4	H8	117.389

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: mPW1PW91/6-31+G**

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	0.358
2	C	0.358
3	C	-0.721
4	C	-0.721
5	H	0.181
6	H	0.181
7	H	0.181
8	H	0.181

<r²>	93.468
(<r²>)^1/2	9.668

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)