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	hartrees
Energy at 0K	-24.084382
Energy at 298.15K	-24.086397
Nuclear repulsion energy	44.874453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3334	3005	0.00
2	A_g	2373	2139	0.00
3	A_g	1600	1442	0.00
4	A_g	947	854	0.00
5	A_u	821	740	0.00
6	B_1u	3335	3006	28.33
7	B_1u	1793	1616	43.34
8	B_1u	1531	1380	0.20
9	B_2g	1040	937	0.00
10	B_2g	528	476	0.00
11	B_2u	3425	3088	34.71
12	B_2u	1134	1022	0.78
13	B_2u	219	198	13.50
14	B_3g	3426	3088	0.00
15	B_3g	1093	985	0.00
16	B_3g	218	197	0.00
17	B_3u	1043	940	170.57
18	B_3u	236	213	10.09

Atom	y (Å)	z (Å)
C1	0.000	0.650
C2	0.000	-0.650
C3	0.000	1.991
C4	0.000	-1.991
H5	0.926	2.547
H6	-0.926	2.547
H7	0.926	-2.547
H8	-0.926	-2.547

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.3003	1.3408	2.6411	2.1110	2.1110	3.3288	3.3288
C2	1.3003		2.6411	1.3408	3.3288	3.3288	2.1110	2.1110
C3	1.3408	2.6411		3.9818	1.0802	1.0802	4.6317	4.6317
C4	2.6411	1.3408	3.9818		4.6317	4.6317	1.0802	1.0802
H5	2.1110	3.3288	1.0802	4.6317		1.8517	5.0946	5.4207
H6	2.1110	3.3288	1.0802	4.6317	1.8517		5.4207	5.0946
H7	3.3288	2.1110	4.6317	1.0802	5.0946	5.4207		1.8517
H8	3.3288	2.1110	4.6317	1.0802	5.4207	5.0946	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.004
C1	C3	H6	121.004	C2	C1	C3	180.000
C2	C4	H7	121.004	C2	C4	H8	121.004
H5	C3	H6	117.993	H7	C4	H8	117.993

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: HF/CEP-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	-0.227
2	C	-0.227
3	C	-0.126
4	C	-0.126
5	H	0.176
6	H	0.176
7	H	0.176
8	H	0.176

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)