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	hartrees
Energy at 0K	-154.579343
Energy at 298.15K	-154.581344
Nuclear repulsion energy	88.681673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3048	3028	0.00
2	A_g	2140	2126	0.00
3	A_g	1413	1403	0.00
4	A_g	883	877	0.00
5	A_u	749	744	0.00
6	B_1u	3051	3031	5.85
7	B_1u	1633	1623	23.76
8	B_1u	1361	1352	0.27
9	B_2g	840	835	0.00
10	B_2g	552	549	0.00
11	B_2u	3122	3102	3.09
12	B_2u	1002	996	1.18
13	B_2u	216	214	8.18
14	B_3g	3122	3102	0.00
15	B_3g	978	972	0.00
16	B_3g	338	336	0.00
17	B_3u	844	838	88.29
18	B_3u	222	220	7.28

Atom	y (Å)	z (Å)
C1	0.000	0.635
C2	0.000	-0.635
C3	0.000	1.956
C4	0.000	-1.956
H5	0.932	2.525
H6	-0.932	2.525
H7	0.932	-2.525
H8	-0.932	-2.525

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2704	1.3204	2.5908	2.1075	2.1075	3.2952	3.2952
C2	1.2704		2.5908	1.3204	3.2952	3.2952	2.1075	2.1075
C3	1.3204	2.5908		3.9113	1.0924	1.0924	4.5769	4.5769
C4	2.5908	1.3204	3.9113		4.5769	4.5769	1.0924	1.0924
H5	2.1075	3.2952	1.0924	4.5769		1.8642	5.0508	5.3838
H6	2.1075	3.2952	1.0924	4.5769	1.8642		5.3838	5.0508
H7	3.2952	2.1075	4.5769	1.0924	5.0508	5.3838		1.8642
H8	3.2952	2.1075	4.5769	1.0924	5.3838	5.0508	1.8642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.436
C1	C3	H6	121.436	C2	C1	C3	180.000
C2	C4	H7	121.436	C2	C4	H8	121.436
H5	C3	H6	117.129	H7	C4	H8	117.129

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.707
2	C	0.707
3	C	-1.140
4	C	-1.140
5	H	0.217
6	H	0.217
7	H	0.217
8	H	0.217

<r²>	93.991
(<r²>)^1/2	9.695

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)