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	hartrees
Energy at 0K	-153.817280
Energy at 298.15K	-153.819416
Nuclear repulsion energy	89.005515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	3017	0.00
2	A_g	2251	2164	0.00
3	A_g	1512	1453	0.00
4	A_g	912	877	0.00
5	A_u	793	762	0.00
6	B_1u	3142	3020	2.05
7	B_1u	1698	1632	12.75
8	B_1u	1460	1404	0.29
9	B_2g	919	883	0.00
10	B_2g	577	554	0.00
11	B_2u	3217	3092	6.37
12	B_2u	1084	1042	1.14
13	B_2u	222	213	8.33
14	B_3g	3217	3092	0.00
15	B_3g	1063	1022	0.00
16	B_3g	356	342	0.00
17	B_3u	921	885	143.72
18	B_3u	224	215	5.45

Atom	y (Å)	z (Å)
C1	0.000	0.634
C2	0.000	-0.634
C3	0.000	1.948
C4	0.000	-1.948
H5	0.927	2.518
H6	-0.927	2.518
H7	0.927	-2.518
H8	-0.927	-2.518

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2675	1.3147	2.5822	2.0997	2.0997	3.2849	3.2849
C2	1.2675		2.5822	1.3147	3.2849	3.2849	2.0997	2.0997
C3	1.3147	2.5822		3.8969	1.0880	1.0880	4.5613	4.5613
C4	2.5822	1.3147	3.8969		4.5613	4.5613	1.0880	1.0880
H5	2.0997	3.2849	1.0880	4.5613		1.8544	5.0352	5.3658
H6	2.0997	3.2849	1.0880	4.5613	1.8544		5.3658	5.0352
H7	3.2849	2.0997	4.5613	1.0880	5.0352	5.3658		1.8544
H8	3.2849	2.0997	4.5613	1.0880	5.3658	5.0352	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.544
C1	C3	H6	121.544	C2	C1	C3	180.000
C2	C4	H7	121.544	C2	C4	H8	121.544
H5	C3	H6	116.913	H7	C4	H8	116.913

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3PW91/3-21G

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	-0.016
2	C	-0.016
3	C	-0.467
4	C	-0.467
5	H	0.241
6	H	0.241
7	H	0.241
8	H	0.241

<r²>	93.002
(<r²>)^1/2	9.644

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)