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	hartrees
Energy at 0K	-154.671235
Energy at 298.15K	-154.673389
Nuclear repulsion energy	88.867517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3015	0.00
2	A_g	2233	2140	0.00
3	A_g	1473	1412	0.00
4	A_g	915	877	0.00
5	A_u	777	745	0.00
6	B_1u	3148	3017	5.86
7	B_1u	1708	1637	13.40
8	B_1u	1412	1354	0.02
9	B_2g	881	844	0.00
10	B_2g	601	576	0.00
11	B_2u	3229	3095	6.81
12	B_2u	1041	998	0.02
13	B_2u	232	222	5.66
14	B_3g	3229	3095	0.00
15	B_3g	1018	976	0.00
16	B_3g	373	358	0.00
17	B_3u	882	846	103.35
18	B_3u	240	230	3.18

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.952
C4	0.000	-1.952
H5	0.928	2.520
H6	-0.928	2.520
H7	0.928	-2.520
H8	-0.928	-2.520

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2714	1.3165	2.5879	2.1003	2.1003	3.2893	3.2893
C2	1.2714		2.5879	1.3165	3.2893	3.2893	2.1003	2.1003
C3	1.3165	2.5879		3.9044	1.0878	1.0878	4.5674	4.5674
C4	2.5879	1.3165	3.9044		4.5674	4.5674	1.0878	1.0878
H5	2.1003	3.2893	1.0878	4.5674		1.8557	5.0399	5.3707
H6	2.1003	3.2893	1.0878	4.5674	1.8557		5.3707	5.0399
H7	3.2893	2.1003	4.5674	1.0878	5.0399	5.3707		1.8557
H8	3.2893	2.1003	4.5674	1.0878	5.3707	5.0399	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.463
C1	C3	H6	121.463	C2	C1	C3	180.000
C2	C4	H7	121.463	C2	C4	H8	121.463
H5	C3	H6	117.074	H7	C4	H8	117.074

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3PW91/6-31G**

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	0.168
2	C	0.168
3	C	-0.481
4	C	-0.481
5	H	0.156
6	H	0.156
7	H	0.156
8	H	0.156

<r²>	93.136
(<r²>)^1/2	9.651

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)