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	hartrees
Energy at 0K	-154.697774
Energy at 298.15K	-154.699873
Nuclear repulsion energy	89.093745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3125	3008	0.00
2	A_g	2218	2136	0.00
3	A_g	1468	1414	0.00
4	A_g	907	873	0.00
5	A_u	778	749	0.00
6	B_1u	3127	3011	11.03
7	B_1u	1694	1631	18.77
8	B_1u	1410	1358	0.24
9	B_2g	872	839	0.00
10	B_2g	572	551	0.00
11	B_2u	3204	3085	8.80
12	B_2u	1045	1006	0.00
13	B_2u	224	216	7.73
14	B_3g	3204	3085	0.00
15	B_3g	1024	986	0.00
16	B_3g	362	348	0.00
17	B_3u	875	843	108.77
18	B_3u	228	220	6.10

Atom	y (Å)	z (Å)
C1	0.000	0.633
C2	0.000	-0.633
C3	0.000	1.946
C4	0.000	-1.946
H5	0.927	2.514
H6	-0.927	2.514
H7	0.927	-2.514
H8	-0.927	-2.514

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2661	1.3134	2.5795	2.0973	2.0973	3.2811	3.2811
C2	1.2661		2.5795	1.3134	3.2811	3.2811	2.0973	2.0973
C3	1.3134	2.5795		3.8929	1.0872	1.0872	4.5561	4.5561
C4	2.5795	1.3134	3.8929		4.5561	4.5561	1.0872	1.0872
H5	2.0973	3.2811	1.0872	4.5561		1.8543	5.0286	5.3596
H6	2.0973	3.2811	1.0872	4.5561	1.8543		5.3596	5.0286
H7	3.2811	2.0973	4.5561	1.0872	5.0286	5.3596		1.8543
H8	3.2811	2.0973	4.5561	1.0872	5.3596	5.0286	1.8543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.485
C1	C3	H6	121.485	C2	C1	C3	180.000
C2	C4	H7	121.485	C2	C4	H8	121.485
H5	C3	H6	117.029	H7	C4	H8	117.029

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3PW91/6-311G*

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	0.036
2	C	0.036
3	C	-0.522
4	C	-0.522
5	H	0.243
6	H	0.243
7	H	0.243
8	H	0.243

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)