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	hartrees
Energy at 0K	-154.238292
Energy at 298.15K	-154.240388
HF Energy	-153.696220
Nuclear repulsion energy	88.729823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3012	0.00
2	A_g	2212	2067	0.00
3	A_g	1521	1421	0.00
4	A_g	904	845	0.00
5	A_u	795	743	0.00
6	B_1u	3225	3014	2.57
7	B_1u	1698	1587	1.22
8	B_1u	1453	1357	0.01
9	B_2g	879	821	0.00
10	B_2g	536	501	0.00
11	B_2u	3319	3101	6.40
12	B_2u	1071	1000	0.20
13	B_2u	229	214	5.12
14	B_3g	3319	3102	0.00
15	B_3g	1044	976	0.00
16	B_3g	356	332	0.00
17	B_3u	881	824	90.88
18	B_3u	233	218	2.81

Atom	y (Å)	z (Å)
C1	0.000	0.637
C2	0.000	-0.637
C3	0.000	1.959
C4	0.000	-1.959
H5	0.924	2.521
H6	-0.924	2.521
H7	0.924	-2.521
H8	-0.924	-2.521

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2740	1.3219	2.5959	2.0981	2.0981	3.2902	3.2902
C2	1.2740		2.5959	1.3219	3.2902	3.2902	2.0981	2.0981
C3	1.3219	2.5959		3.9179	1.0813	1.0813	4.5740	4.5740
C4	2.5959	1.3219	3.9179		4.5740	4.5740	1.0813	1.0813
H5	2.0981	3.2902	1.0813	4.5740		1.8478	5.0415	5.3695
H6	2.0981	3.2902	1.0813	4.5740	1.8478		5.3695	5.0415
H7	3.2902	2.0981	4.5740	1.0813	5.0415	5.3695		1.8478
H8	3.2902	2.0981	4.5740	1.0813	5.3695	5.0415	1.8478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.305
C1	C3	H6	121.305	C2	C1	C3	180.000
C2	C4	H7	121.305	C2	C4	H8	121.305
H5	C3	H6	117.391	H7	C4	H8	117.391

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2=FULL/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	0.108
2	C	0.108
3	C	-0.385
4	C	-0.385
5	H	0.139
6	H	0.139
7	H	0.139
8	H	0.139

<r²>	93.759
(<r²>)^1/2	9.683

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)