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	hartrees
Energy at 0K	-154.730753
Energy at 298.15K	-154.732938
Nuclear repulsion energy	88.819187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3142	3018	0.00
2	A_g	2223	2135	0.00
3	A_g	1496	1437	0.00
4	A_g	913	877	0.00
5	A_u	778	747	0.00
6	B_1u	3145	3020	9.43
7	B_1u	1703	1636	10.62
8	B_1u	1435	1378	0.08
9	B_2g	881	846	0.00
10	B_2g	618	594	0.00
11	B_2u	3216	3088	11.31
12	B_2u	1059	1017	0.06
13	B_2u	235	226	4.75
14	B_3g	3216	3088	0.00
15	B_3g	1037	996	0.00
16	B_3g	387	371	0.00
17	B_3u	881	846	97.47
18	B_3u	246	236	2.46

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.953
C4	0.000	-1.953
H5	0.927	2.524
H6	-0.927	2.524
H7	0.927	-2.524
H8	-0.927	-2.524

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2710	1.3176	2.5886	2.1036	2.1036	3.2926	3.2926
C2	1.2710		2.5886	1.3176	3.2926	3.2926	2.1036	2.1036
C3	1.3176	2.5886		3.9062	1.0884	1.0884	4.5720	4.5720
C4	2.5886	1.3176	3.9062		4.5720	4.5720	1.0884	1.0884
H5	2.1036	3.2926	1.0884	4.5720		1.8533	5.0481	5.3775
H6	2.1036	3.2926	1.0884	4.5720	1.8533		5.3775	5.0481
H7	3.2926	2.1036	4.5720	1.0884	5.0481	5.3775		1.8533
H8	3.2926	2.1036	4.5720	1.0884	5.3775	5.0481	1.8533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.638
C1	C3	H6	121.638	C2	C1	C3	180.000
C2	C4	H7	121.638	C2	C4	H8	121.638
H5	C3	H6	116.724	H7	C4	H8	116.724

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	0.235
2	C	0.235
3	C	-0.579
4	C	-0.579
5	H	0.172
6	H	0.172
7	H	0.172
8	H	0.172

<r²>	93.385
(<r²>)^1/2	9.664

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)