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	hartrees
Energy at 0K	-154.662147
Energy at 298.15K	-154.664283
Nuclear repulsion energy	88.914050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3018	0.00
2	A_g	2228	2131	0.00
3	A_g	1464	1401	0.00
4	A_g	913	873	0.00
5	A_u	771	737	0.00
6	B_1u	3158	3021	4.01
7	B_1u	1703	1629	23.64
8	B_1u	1405	1344	0.06
9	B_2g	888	849	0.00
10	B_2g	591	565	0.00
11	B_2u	3240	3100	3.75
12	B_2u	1036	991	0.13
13	B_2u	228	218	9.30
14	B_3g	3241	3100	0.00
15	B_3g	1014	970	0.00
16	B_3g	368	352	0.00
17	B_3u	890	851	116.59
18	B_3u	236	226	7.62

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.952
C4	0.000	-1.952
H5	0.927	2.517
H6	-0.927	2.517
H7	0.927	-2.517
H8	-0.927	-2.517

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2713	1.3162	2.5875	2.0973	2.0973	3.2861	3.2861
C2	1.2713		2.5875	1.3162	3.2861	3.2861	2.0973	2.0973
C3	1.3162	2.5875		3.9037	1.0860	1.0860	4.5638	4.5638
C4	2.5875	1.3162	3.9037		4.5638	4.5638	1.0860	1.0860
H5	2.0973	3.2861	1.0860	4.5638		1.8549	5.0336	5.3645
H6	2.0973	3.2861	1.0860	4.5638	1.8549		5.3645	5.0336
H7	3.2861	2.0973	4.5638	1.0860	5.0336	5.3645		1.8549
H8	3.2861	2.0973	4.5638	1.0860	5.3645	5.0336	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.347
C1	C3	H6	121.347	C2	C1	C3	180.000
C2	C4	H7	121.347	C2	C4	H8	121.347
H5	C3	H6	117.306	H7	C4	H8	117.306

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B1B95/6-31+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	0.232
2	C	0.232
3	C	-0.575
4	C	-0.575
5	H	0.171
6	H	0.171
7	H	0.171
8	H	0.171

<r²>	93.493
(<r²>)^1/2	9.669

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)