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	hartrees
Energy at 0K	-153.992242
Energy at 298.15K	-153.993955
HF Energy	-153.633849
Nuclear repulsion energy	87.766155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	3000	0.00
2	A_g	2167	2059	0.00
3	A_g	1536	1460	0.00
4	A_g	918	872	0.00
5	A_g	880	836	0.00
6	A_g	320	304	0.00
7	A_u	3242	3080	19.03
8	A_u	1103	1048	0.01
9	A_u	795	755	0.00
10	A_u	210	199	6.18
11	B_g	3242	3080	0.00
12	B_g	1072	1018	0.00
13	B_g	257	244	0.00
14	B_u	3159	3001	8.24
15	B_u	1649	1567	1.82
16	B_u	1473	1400	0.01
17	B_u	923	876	116.65
18	B_u	189	180	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	0.000	-0.643	0.000
C3	-0.080	1.979	0.000
C4	0.080	-1.979	0.000
H5	-0.114	2.553	0.926
H6	-0.114	2.553	-0.926
H7	0.114	-2.553	-0.926
H8	0.114	-2.553	0.926

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2869	1.3379	2.6237	2.1253	2.1253	3.3298	3.3298
C2	1.2869		2.6237	1.3379	3.3298	3.3298	2.1253	2.1253
C3	1.3379	2.6237		3.9613	1.0903	1.0903	4.6296	4.6296
C4	2.6237	1.3379	3.9613		4.6296	4.6296	1.0903	1.0903
H5	2.1253	3.3298	1.0903	4.6296		1.8528	5.4362	5.1107
H6	2.1253	3.3298	1.0903	4.6296	1.8528		5.1107	5.4362
H7	3.3298	2.1253	4.6296	1.0903	5.4362	5.1107		1.8528
H8	3.3298	2.1253	4.6296	1.0903	5.1107	5.4362	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	176.578	C1	C3	H5	121.818
C1	C3	H6	121.818	C2	C1	C3	176.578
C2	C4	H7	121.818	C2	C4	H8	121.818
H5	C3	H6	116.364	H7	C4	H8	116.364

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2=FULL/6-31G

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	-0.016
2	C	-0.016
3	C	-0.306
4	C	-0.306
5	H	0.161
6	H	0.161
7	H	0.161
8	H	0.161

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)