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	hartrees
Energy at 0K	-154.257035
Energy at 298.15K	-154.259026
HF Energy	-153.700937
Nuclear repulsion energy	87.762187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3161	3033	0.00
2	A_g	2182	2093	0.00
3	A_g	1478	1418	0.00
4	A_g	890	854	0.00
5	A_u	753	722	0.00
6	B_1u	3163	3034	5.22
7	B_1u	1678	1610	5.80
8	B_1u	1413	1356	0.01
9	B_2g	868	832	0.00
10	B_2g	533	512	0.00
11	B_2u	3257	3124	5.94
12	B_2u	1050	1007	0.88
13	B_2u	217	209	5.38
14	B_3g	3257	3125	0.00
15	B_3g	1022	981	0.00
16	B_3g	310	298	0.00
17	B_3u	870	835	81.73
18	B_3u	220	211	3.89

Atom	y (Å)	z (Å)
C1	0.000	0.645
C2	0.000	-0.645
C3	0.000	1.979
C4	0.000	-1.979
H5	0.940	2.545
H6	-0.940	2.545
H7	0.940	-2.545
H8	-0.940	-2.545

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2897	1.3344	2.6241	2.1197	2.1197	3.3252	3.3252
C2	1.2897		2.6241	1.3344	3.3252	3.3252	2.1197	2.1197
C3	1.3344	2.6241		3.9585	1.0967	1.0967	4.6207	4.6207
C4	2.6241	1.3344	3.9585		4.6207	4.6207	1.0967	1.0967
H5	2.1197	3.3252	1.0967	4.6207		1.8790	5.0898	5.4256
H6	2.1197	3.3252	1.0967	4.6207	1.8790		5.4256	5.0898
H7	3.3252	2.1197	4.6207	1.0967	5.0898	5.4256		1.8790
H8	3.3252	2.1197	4.6207	1.0967	5.4256	5.0898	1.8790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.051
C1	C3	H6	121.051	C2	C1	C3	180.000
C2	C4	H7	121.051	C2	C4	H8	121.051
H5	C3	H6	117.898	H7	C4	H8	117.898

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)