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	hartrees
Energy at 0K	-154.789284
Energy at 298.15K	-154.791416
HF Energy	-154.789284
Nuclear repulsion energy	89.208090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	3012	0.00
2	A_g	2205	2129	0.00
3	A_g	1473	1422	0.00
4	A_g	907	875	0.00
5	A_u	776	749	0.00
6	B_1u	3123	3015	5.50
7	B_1u	1684	1626	24.30
8	B_1u	1415	1366	0.06
9	B_2g	893	862	0.00
10	B_2g	575	555	0.00
11	B_2u	3196	3085	4.63
12	B_2u	1047	1010	0.15
13	B_2u	224	217	8.37
14	B_3g	3196	3085	0.00
15	B_3g	1027	992	0.00
16	B_3g	365	352	0.00
17	B_3u	896	865	108.46
18	B_3u	230	222	6.97

Atom	y (Å)	z (Å)
C1	0.000	0.632
C2	0.000	-0.632
C3	0.000	1.944
C4	0.000	-1.944
H5	0.926	2.511
H6	-0.926	2.511
H7	0.926	-2.511
H8	-0.926	-2.511

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2640	1.3124	2.5765	2.0941	2.0941	3.2760	3.2760
C2	1.2640		2.5765	1.3124	3.2760	3.2760	2.0941	2.0941
C3	1.3124	2.5765		3.8889	1.0849	1.0849	4.5501	4.5501
C4	2.5765	1.3124	3.8889		4.5501	4.5501	1.0849	1.0849
H5	2.0941	3.2760	1.0849	4.5501		1.8510	5.0210	5.3514
H6	2.0941	3.2760	1.0849	4.5501	1.8510		5.3514	5.0210
H7	3.2760	2.0941	4.5501	1.0849	5.0210	5.3514		1.8510
H8	3.2760	2.0941	4.5501	1.0849	5.3514	5.0210	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.452
C1	C3	H6	121.452	C2	C1	C3	180.000
C2	C4	H7	121.452	C2	C4	H8	121.452
H5	C3	H6	117.096	H7	C4	H8	117.096

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/TZVP

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	0.035
2	C	0.035
3	C	-0.316
4	C	-0.316
5	H	0.140
6	H	0.140
7	H	0.140
8	H	0.140

<r²>	93.075
(<r²>)^1/2	9.648

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)