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	hartrees
Energy at 0K	-154.275036
Energy at 298.15K	-154.277022
HF Energy	-153.718337
Nuclear repulsion energy	88.456858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	3004	0.00
2	A_g	2182	2089	0.00
3	A_g	1486	1423	0.00
4	A_g	886	848	0.00
5	A_u	764	731	0.00
6	B_1u	3140	3006	7.83
7	B_1u	1672	1601	8.18
8	B_1u	1422	1362	0.08
9	B_2g	864	827	0.00
10	B_2g	491	471	0.00
11	B_2u	3223	3085	9.03
12	B_2u	1055	1010	0.18
13	B_2u	222	213	7.26
14	B_3g	3223	3086	0.00
15	B_3g	1027	984	0.00
16	B_3g	333	319	0.00
17	B_3u	868	831	99.62
18	B_3u	221	212	5.78

Atom	y (Å)	z (Å)
C1	0.000	0.639
C2	0.000	-0.639
C3	0.000	1.963
C4	0.000	-1.963
H5	0.930	2.529
H6	-0.930	2.529
H7	0.930	-2.529
H8	-0.930	-2.529

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2772	1.3249	2.6021	2.1065	2.1065	3.3011	3.3011
C2	1.2772		2.6021	1.3249	3.3011	3.3011	2.1065	2.1065
C3	1.3249	2.6021		3.9270	1.0882	1.0882	4.5875	4.5875
C4	2.6021	1.3249	3.9270		4.5875	4.5875	1.0882	1.0882
H5	2.1065	3.3011	1.0882	4.5875		1.8598	5.0576	5.3887
H6	2.1065	3.3011	1.0882	4.5875	1.8598		5.3887	5.0576
H7	3.3011	2.1065	4.5875	1.0882	5.0576	5.3887		1.8598
H8	3.3011	2.1065	4.5875	1.0882	5.3887	5.0576	1.8598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.298
C1	C3	H6	121.298	C2	C1	C3	180.000
C2	C4	H7	121.298	C2	C4	H8	121.298
H5	C3	H6	117.405	H7	C4	H8	117.405

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: QCISD/6-311G*

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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All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: QCISD/6-311G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)