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	hartrees
Energy at 0K	-153.798439
Energy at 298.15K	-153.800589
Nuclear repulsion energy	89.175964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3151	3015	0.00
2	A_g	2261	2163	0.00
3	A_g	1513	1447	0.00
4	A_g	916	876	0.00
5	A_u	793	759	0.00
6	B_1u	3154	3017	1.42
7	B_1u	1706	1633	12.29
8	B_1u	1461	1398	0.30
9	B_2g	924	884	0.00
10	B_2g	582	556	0.00
11	B_2u	3230	3090	6.33
12	B_2u	1083	1036	0.99
13	B_2u	222	213	8.12
14	B_3g	3230	3090	0.00
15	B_3g	1063	1017	0.00
16	B_3g	362	347	0.00
17	B_3u	926	886	139.49
18	B_3u	224	215	5.42

Atom	y (Å)	z (Å)
C1	0.000	0.633
C2	0.000	-0.633
C3	0.000	1.945
C4	0.000	-1.945
H5	0.925	2.513
H6	-0.925	2.513
H7	0.925	-2.513
H8	-0.925	-2.513

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2656	1.3119	2.5775	2.0952	2.0952	3.2787	3.2787
C2	1.2656		2.5775	1.3119	3.2787	3.2787	2.0952	2.0952
C3	1.3119	2.5775		3.8895	1.0857	1.0857	4.5524	4.5524
C4	2.5775	1.3119	3.8895		4.5524	4.5524	1.0857	1.0857
H5	2.0952	3.2787	1.0857	4.5524		1.8508	5.0252	5.3552
H6	2.0952	3.2787	1.0857	4.5524	1.8508		5.3552	5.0252
H7	3.2787	2.0952	4.5524	1.0857	5.0252	5.3552		1.8508
H8	3.2787	2.0952	4.5524	1.0857	5.3552	5.0252	1.8508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.536
C1	C3	H6	121.536	C2	C1	C3	180.000
C2	C4	H7	121.536	C2	C4	H8	121.536
H5	C3	H6	116.927	H7	C4	H8	116.927

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B1B95/3-21G

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	-0.029
2	C	-0.029
3	C	-0.443
4	C	-0.443
5	H	0.236
6	H	0.236
7	H	0.236
8	H	0.236

<r²>	92.703
(<r²>)^1/2	9.628

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)