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	hartrees
Energy at 0K	-153.671993
Energy at 298.15K	-153.673993
Nuclear repulsion energy	88.394542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3060	3033	0.00
2	A_g	2183	2163	0.00
3	A_g	1470	1457	0.00
4	A_g	888	880	0.00
5	A_u	769	762	0.00
6	B_1u	3063	3035	2.95
7	B_1u	1645	1630	10.49
8	B_1u	1424	1411	0.37
9	B_2g	863	855	0.00
10	B_2g	550	545	0.00
11	B_2u	3134	3106	7.97
12	B_2u	1050	1040	1.36
13	B_2u	214	212	7.70
14	B_3g	3134	3106	0.00
15	B_3g	1023	1014	0.00
16	B_3g	321	318	0.00
17	B_3u	866	858	135.77
18	B_3u	218	216	4.69

Atom	y (Å)	z (Å)
C1	0.000	0.637
C2	0.000	-0.637
C3	0.000	1.962
C4	0.000	-1.962
H5	0.933	2.537
H6	-0.933	2.537
H7	0.933	-2.537
H8	-0.933	-2.537

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2743	1.3244	2.5987	2.1166	2.1166	3.3084	3.3084
C2	1.2743		2.5987	1.3244	3.3084	3.3084	2.1166	2.1166
C3	1.3244	2.5987		3.9232	1.0962	1.0962	4.5943	4.5943
C4	2.5987	1.3244	3.9232		4.5943	4.5943	1.0962	1.0962
H5	2.1166	3.3084	1.0962	4.5943		1.8662	5.0739	5.4062
H6	2.1166	3.3084	1.0962	4.5943	1.8662		5.4062	5.0739
H7	3.3084	2.1166	4.5943	1.0962	5.0739	5.4062		1.8662
H8	3.3084	2.1166	4.5943	1.0962	5.4062	5.0739	1.8662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.659
C1	C3	H6	121.659	C2	C1	C3	180.000
C2	C4	H7	121.659	C2	C4	H8	121.659
H5	C3	H6	116.683	H7	C4	H8	116.683

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: PBEPBE/3-21G

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	0.013
2	C	0.013
3	C	-0.472
4	C	-0.472
5	H	0.229
6	H	0.229
7	H	0.229
8	H	0.229

<r²>	94.141
(<r²>)^1/2	9.703

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)