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	hartrees
Energy at 0K	-154.582259
Energy at 298.15K	-154.584266
HF Energy	-154.582259
Nuclear repulsion energy	88.655676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3052	3015	0.00
2	A_g	2146	2120	0.00
3	A_g	1415	1398	0.00
4	A_g	885	874	0.00
5	A_u	754	744	0.00
6	B_1u	3054	3018	5.58
7	B_1u	1638	1618	21.82
8	B_1u	1363	1346	0.35
9	B_2g	840	830	0.00
10	B_2g	556	550	0.00
11	B_2u	3128	3090	3.45
12	B_2u	1004	992	0.47
13	B_2u	218	215	7.73
14	B_3g	3128	3090	0.00
15	B_3g	981	969	0.00
16	B_3g	343	339	0.00
17	B_3u	844	834	91.48
18	B_3u	224	221	6.85

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.956
C4	0.000	-1.956
H5	0.932	2.526
H6	-0.932	2.526
H7	0.932	-2.526
H8	-0.932	-2.526

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2720	1.3201	2.5922	2.1074	2.1074	3.2967	3.2967
C2	1.2720		2.5922	1.3201	3.2967	3.2967	2.1074	2.1074
C3	1.3201	2.5922		3.9123	1.0922	1.0922	4.5783	4.5783
C4	2.5922	1.3201	3.9123		4.5783	4.5783	1.0922	1.0922
H5	2.1074	3.2967	1.0922	4.5783		1.8631	5.0527	5.3852
H6	2.1074	3.2967	1.0922	4.5783	1.8631		5.3852	5.0527
H7	3.2967	2.1074	4.5783	1.0922	5.0527	5.3852		1.8631
H8	3.2967	2.1074	4.5783	1.0922	5.3852	5.0527	1.8631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.471
C1	C3	H6	121.471	C2	C1	C3	180.000
C2	C4	H7	121.471	C2	C4	H8	121.471
H5	C3	H6	117.057	H7	C4	H8	117.057

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.038
2	C	-0.038
3	C	-0.193
4	C	-0.193
5	H	0.116
6	H	0.116
7	H	0.116
8	H	0.116

<r²>	93.981
(<r²>)^1/2	9.694

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)