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	hartrees
Energy at 0K	-24.867519
Energy at 298.15K	-24.869823
Nuclear repulsion energy	44.974724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	3008	0.00
2	A_g	2168	2113	0.00
3	A_g	1477	1440	0.00
4	A_g	873	851	0.00
5	A_u	772	753	0.00
6	B_1u	3089	3010	15.72
7	B_1u	1637	1595	21.18
8	B_1u	1423	1387	0.03
9	B_2g	920	897	0.00
10	B_2g	676	658	0.00
11	B_2u	3179	3098	25.47
12	B_2u	1062	1035	0.01
13	B_2u	233	227	9.39
14	B_3g	3180	3099	0.00
15	B_3g	1040	1014	0.00
16	B_3g	408	398	0.00
17	B_3u	914	890	137.68
18	B_3u	263	257	6.53

Atom	y (Å)	z (Å)
C1	0.000	0.643
C2	0.000	-0.643
C3	0.000	1.978
C4	0.000	-1.978
H5	0.929	2.549
H6	-0.929	2.549
H7	0.929	-2.549
H8	-0.929	-2.549

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2854	1.3357	2.6211	2.1206	2.1206	3.3241	3.3241
C2	1.2854		2.6211	1.3357	3.3241	3.3241	2.1206	2.1206
C3	1.3357	2.6211		3.9568	1.0902	1.0902	4.6217	4.6217
C4	2.6211	1.3357	3.9568		4.6217	4.6217	1.0902	1.0902
H5	2.1206	3.3241	1.0902	4.6217		1.8581	5.0980	5.4260
H6	2.1206	3.3241	1.0902	4.6217	1.8581		5.4260	5.0980
H7	3.3241	2.1206	4.6217	1.0902	5.0980	5.4260		1.8581
H8	3.3241	2.1206	4.6217	1.0902	5.4260	5.0980	1.8581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.556
C1	C3	H6	121.556	C2	C1	C3	180.000
C2	C4	H7	121.556	C2	C4	H8	121.556
H5	C3	H6	116.888	H7	C4	H8	116.888

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/CEP-121G

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	0.480
2	C	0.480
3	C	-0.788
4	C	-0.788
5	H	0.154
6	H	0.154
7	H	0.154
8	H	0.154

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)