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	hartrees
Energy at 0K	-154.250435
Energy at 298.15K	-154.252456
HF Energy	-153.701423
Nuclear repulsion energy	87.889023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3169	3032	0.00
2	A_g	2204	2109	0.00
3	A_g	1482	1418	0.00
4	A_g	898	859	0.00
5	A_u	758	725	0.00
6	B_1u	3171	3034	4.68
7	B_1u	1695	1621	3.01
8	B_1u	1417	1356	0.04
9	B_2g	877	840	0.00
10	B_2g	539	516	0.00
11	B_2u	3265	3124	5.42
12	B_2u	1052	1006	0.93
13	B_2u	219	210	5.31
14	B_3g	3265	3124	0.00
15	B_3g	1026	982	0.00
16	B_3g	320	306	0.00
17	B_3u	881	843	83.58
18	B_3u	221	212	3.80

Atom	y (Å)	z (Å)
C1	0.000	0.644
C2	0.000	-0.644
C3	0.000	1.976
C4	0.000	-1.976
H5	0.939	2.541
H6	-0.939	2.541
H7	0.939	-2.541
H8	-0.939	-2.541

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2886	1.3315	2.6201	2.1169	2.1169	3.3213	3.3213
C2	1.2886		2.6201	1.3315	3.3213	3.3213	2.1169	2.1169
C3	1.3315	2.6201		3.9516	1.0963	1.0963	4.6138	4.6138
C4	2.6201	1.3315	3.9516		4.6138	4.6138	1.0963	1.0963
H5	2.1169	3.3213	1.0963	4.6138		1.8782	5.0829	5.4188
H6	2.1169	3.3213	1.0963	4.6138	1.8782		5.4188	5.0829
H7	3.3213	2.1169	4.6138	1.0963	5.0829	5.4188		1.8782
H8	3.3213	2.1169	4.6138	1.0963	5.4188	5.0829	1.8782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.060
C1	C3	H6	121.060	C2	C1	C3	180.000
C2	C4	H7	121.060	C2	C4	H8	121.060
H5	C3	H6	117.880	H7	C4	H8	117.880

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)