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	hartrees
Energy at 0K	-152.838842
Energy at 298.15K	-152.841296
Nuclear repulsion energy	89.969322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3303	2982	0.00
2	A_g	2422	2186	0.00
3	A_g	1633	1474	0.00
4	A_g	969	874	0.00
5	A_u	856	773	0.00
6	B_1u	3305	2983	4.74
7	B_1u	1826	1648	20.56
8	B_1u	1566	1413	0.88
9	B_2g	1075	970	0.00
10	B_2g	651	587	0.00
11	B_2u	3380	3051	8.78
12	B_2u	1186	1070	0.00
13	B_2u	250	226	9.33
14	B_3g	3380	3051	0.00
15	B_3g	1179	1064	0.00
16	B_3g	456	412	0.00
17	B_3u	1075	970	139.14
18	B_3u	242	219	7.09

Atom	y (Å)	z (Å)
C1	0.000	0.629
C2	0.000	-0.629
C3	0.000	1.928
C4	0.000	-1.928
H5	0.917	2.488
H6	-0.917	2.488
H7	0.917	-2.488
H8	-0.917	-2.488

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2586	1.2990	2.5576	2.0726	2.0726	3.2494	3.2494
C2	1.2586		2.5576	1.2990	3.2494	3.2494	2.0726	2.0726
C3	1.2990	2.5576		3.8566	1.0741	1.0741	4.5106	4.5106
C4	2.5576	1.2990	3.8566		4.5106	4.5106	1.0741	1.0741
H5	2.0726	3.2494	1.0741	4.5106		1.8332	4.9764	5.3033
H6	2.0726	3.2494	1.0741	4.5106	1.8332		5.3033	4.9764
H7	3.2494	2.0726	4.5106	1.0741	4.9764	5.3033		1.8332
H8	3.2494	2.0726	4.5106	1.0741	5.3033	4.9764	1.8332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.418
C1	C3	H6	121.418	C2	C1	C3	180.000
C2	C4	H7	121.418	C2	C4	H8	121.418
H5	C3	H6	117.165	H7	C4	H8	117.165

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: HF/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	-0.143
2	C	-0.143
3	C	-0.344
4	C	-0.344
5	H	0.243
6	H	0.243
7	H	0.243
8	H	0.243

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)