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	hartrees
Energy at 0K	-154.670521
Energy at 298.15K	-154.672506
Nuclear repulsion energy	87.923794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3032	3037	0.00
2	A_g	2144	2147	0.00
3	A_g	1408	1410	0.00
4	A_g	881	882	0.00
5	A_u	744	745	0.00
6	B_1u	3034	3039	8.32
7	B_1u	1632	1634	13.25
8	B_1u	1355	1358	0.03
9	B_2g	827	828	0.00
10	B_2g	586	587	0.00
11	B_2u	3115	3120	9.46
12	B_2u	1006	1008	0.18
13	B_2u	216	216	4.64
14	B_3g	3115	3120	0.00
15	B_3g	978	980	0.00
16	B_3g	308	308	0.00
17	B_3u	829	830	79.00
18	B_3u	232	233	2.95

Atom	y (Å)	z (Å)
C1	0.000	0.641
C2	0.000	-0.641
C3	0.000	1.972
C4	0.000	-1.972
H5	0.940	2.548
H6	-0.940	2.548
H7	0.940	-2.548
H8	-0.940	-2.548

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2816	1.3316	2.6132	2.1258	2.1258	3.3240	3.3240
C2	1.2816		2.6132	1.3316	3.3240	3.3240	2.1258	2.1258
C3	1.3316	2.6132		3.9448	1.1019	1.1019	4.6166	4.6166
C4	2.6132	1.3316	3.9448		4.6166	4.6166	1.1019	1.1019
H5	2.1258	3.3240	1.1019	4.6166		1.8799	5.0950	5.4308
H6	2.1258	3.3240	1.1019	4.6166	1.8799		5.4308	5.0950
H7	3.3240	2.1258	4.6166	1.1019	5.0950	5.4308		1.8799
H8	3.3240	2.1258	4.6166	1.1019	5.4308	5.0950	1.8799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.461
C1	C3	H6	121.461	C2	C1	C3	180.000
C2	C4	H7	121.461	C2	C4	H8	121.461
H5	C3	H6	117.078	H7	C4	H8	117.078

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: BLYP/cc-pVDZ

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	-0.044
2	C	-0.044
3	C	-0.034
4	C	-0.034
5	H	0.039
6	H	0.039
7	H	0.039
8	H	0.039

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)