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	hartrees
Energy at 0K	-154.681680
Energy at 298.15K	-154.683856
Nuclear repulsion energy	88.973928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3174	3010	0.00
2	A_g	2251	2134	0.00
3	A_g	1495	1418	0.00
4	A_g	923	875	0.00
5	A_u	784	743	0.00
6	B_1u	3177	3012	6.70
7	B_1u	1724	1635	13.10
8	B_1u	1435	1360	0.00
9	B_2g	891	845	0.00
10	B_2g	606	575	0.00
11	B_2u	3254	3086	7.02
12	B_2u	1058	1003	0.00
13	B_2u	235	223	5.78
14	B_3g	3254	3086	0.00
15	B_3g	1035	982	0.00
16	B_3g	379	359	0.00
17	B_3u	893	847	109.64
18	B_3u	242	230	3.24

Atom	y (Å)	z (Å)
C1	0.000	0.635
C2	0.000	-0.635
C3	0.000	1.950
C4	0.000	-1.950
H5	0.926	2.518
H6	-0.926	2.518
H7	0.926	-2.518
H8	-0.926	-2.518

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2701	1.3146	2.5847	2.0983	2.0983	3.2861	3.2861
C2	1.2701		2.5847	1.3146	3.2861	3.2861	2.0983	2.0983
C3	1.3146	2.5847		3.8993	1.0868	1.0868	4.5625	4.5625
C4	2.5847	1.3146	3.8993		4.5625	4.5625	1.0868	1.0868
H5	2.0983	3.2861	1.0868	4.5625		1.8529	5.0356	5.3657
H6	2.0983	3.2861	1.0868	4.5625	1.8529		5.3657	5.0356
H7	3.2861	2.0983	4.5625	1.0868	5.0356	5.3657		1.8529
H8	3.2861	2.0983	4.5625	1.0868	5.3657	5.0356	1.8529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.518
C1	C3	H6	121.518	C2	C1	C3	180.000
C2	C4	H7	121.518	C2	C4	H8	121.518
H5	C3	H6	116.964	H7	C4	H8	116.964

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: mPW1PW91/6-31G*

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	0.209
2	C	0.209
3	C	-0.609
4	C	-0.609
5	H	0.200
6	H	0.200
7	H	0.200
8	H	0.200

<r²>	92.950
(<r²>)^1/2	9.641

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)