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	hartrees
Energy at 0K	-154.698251
Energy at 298.15K	-154.700459
Nuclear repulsion energy	88.645232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3026	0.00
2	A_g	2241	2156	0.00
3	A_g	1514	1457	0.00
4	A_g	910	875	0.00
5	A_u	785	755	0.00
6	B_1u	3148	3028	8.73
7	B_1u	1699	1634	13.84
8	B_1u	1460	1404	0.05
9	B_2g	931	895	0.00
10	B_2g	607	584	0.00
11	B_2u	3224	3101	18.00
12	B_2u	1083	1042	0.08
13	B_2u	230	221	5.95
14	B_3g	3224	3101	0.00
15	B_3g	1060	1020	0.00
16	B_3g	387	372	0.00
17	B_3u	930	895	125.33
18	B_3u	237	228	3.35

Atom	y (Å)	z (Å)
C1	0.000	0.637
C2	0.000	-0.637
C3	0.000	1.958
C4	0.000	-1.958
H5	0.923	2.532
H6	-0.923	2.532
H7	0.923	-2.532
H8	-0.923	-2.532

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2738	1.3210	2.5948	2.1083	2.1083	3.3010	3.3010
C2	1.2738		2.5948	1.3210	3.3010	3.3010	2.1083	2.1083
C3	1.3210	2.5948		3.9158	1.0874	1.0874	4.5842	4.5842
C4	2.5948	1.3210	3.9158		4.5842	4.5842	1.0874	1.0874
H5	2.1083	3.3010	1.0874	4.5842		1.8467	5.0646	5.3908
H6	2.1083	3.3010	1.0874	4.5842	1.8467		5.3908	5.0646
H7	3.3010	2.1083	4.5842	1.0874	5.0646	5.3908		1.8467
H8	3.3010	2.1083	4.5842	1.0874	5.3908	5.0646	1.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.885
C1	C3	H6	121.885	C2	C1	C3	180.000
C2	C4	H7	121.885	C2	C4	H8	121.885
H5	C3	H6	116.231	H7	C4	H8	116.231

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/6-31G

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	-0.380
4	C	-0.380
5	H	0.159
6	H	0.159
7	H	0.159
8	H	0.159

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)