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	hartrees
Energy at 0K	-154.767941
Energy at 298.15K	-154.770047
Nuclear repulsion energy	89.085382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3115	3010	0.00
2	A_g	2206	2131	0.00
3	A_g	1477	1428	0.00
4	A_g	904	873	0.00
5	A_u	778	752	0.00
6	B_1u	3118	3013	13.47
7	B_1u	1686	1629	16.80
8	B_1u	1418	1370	0.02
9	B_2g	874	845	0.00
10	B_2g	572	553	0.00
11	B_2u	3190	3082	12.37
12	B_2u	1053	1017	0.03
13	B_2u	225	217	6.99
14	B_3g	3190	3082	0.00
15	B_3g	1032	997	0.00
16	B_3g	363	351	0.00
17	B_3u	877	848	102.93
18	B_3u	229	222	5.52

Atom	y (Å)	z (Å)
C1	0.000	0.633
C2	0.000	-0.633
C3	0.000	1.947
C4	0.000	-1.947
H5	0.926	2.516
H6	-0.926	2.516
H7	0.926	-2.516
H8	-0.926	-2.516

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2654	1.3142	2.5796	2.0984	2.0984	3.2819	3.2819
C2	1.2654		2.5796	1.3142	3.2819	3.2819	2.0984	2.0984
C3	1.3142	2.5796		3.8938	1.0866	1.0866	4.5578	4.5578
C4	2.5796	1.3142	3.8938		4.5578	4.5578	1.0866	1.0866
H5	2.0984	3.2819	1.0866	4.5578		1.8514	5.0319	5.3616
H6	2.0984	3.2819	1.0866	4.5578	1.8514		5.3616	5.0319
H7	3.2819	2.0984	4.5578	1.0866	5.0319	5.3616		1.8514
H8	3.2819	2.0984	4.5578	1.0866	5.3616	5.0319	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.581
C1	C3	H6	121.581	C2	C1	C3	180.000
C2	C4	H7	121.581	C2	C4	H8	121.581
H5	C3	H6	116.839	H7	C4	H8	116.839

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.047
2	C	0.047
3	C	-0.505
4	C	-0.505
5	H	0.229
6	H	0.229
7	H	0.229
8	H	0.229

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)