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	hartrees
Energy at 0K	-154.240433
Energy at 298.15K	-154.242109
HF Energy	-153.705714
Nuclear repulsion energy	87.749858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	3130	0.00
2	A_g	3163	3033	0.00
3	A_g	2158	2069	0.00
4	A_g	1461	1401	0.00
5	A_g	989	948	0.00
6	A_g	882	845	0.00
7	A_g	198	190	0.00
8	A_u	876	840	84.87
9	A_u	766	734	0.01
10	A_u	200	191	7.69
11	B_g	869	834	0.00
12	B_g	393	377	0.00
13	B_u	3264	3130	1.34
14	B_u	3165	3035	2.30
15	B_u	1644	1577	7.53
16	B_u	1404	1346	0.30
17	B_u	1030	988	2.44
18	B_u	204	196	8.47

Atom	x (Å)	y (Å)
C1	0.000	0.644
C2	0.000	-0.644
C3	0.058	1.980
C4	-0.058	-1.980
H5	-0.855	2.582
H6	1.021	2.501
H7	-1.021	-2.501
H8	0.855	-2.582

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2877	1.3375	2.6245	2.1187	2.1187	3.3058	3.3376
C2	1.2877		2.6245	1.3375	3.3376	3.3058	2.1187	2.1187
C3	1.3375	2.6245		3.9619	1.0940	1.0940	4.6087	4.6315
C4	2.6245	1.3375	3.9619		4.6315	4.6087	1.0940	1.0940
H5	2.1187	3.3376	1.0940	4.6315		1.8772	5.0856	5.4404
H6	2.1187	3.3058	1.0940	4.6087	1.8772		5.4015	5.0856
H7	3.3058	2.1187	4.6087	1.0940	5.0856	5.4015		1.8772
H8	3.3376	2.1187	4.6315	1.0940	5.4404	5.0856	1.8772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.500	C1	C3	H5	120.909
C1	C3	H6	120.909	C2	C1	C3	177.500
C2	C4	H7	120.909	C2	C4	H8	120.909
H5	C3	H6	118.182	H7	C4	H8	118.182

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2/aug-cc-pVDZ

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	-0.078
2	C	-0.078
3	C	0.418
4	C	0.418
5	H	-0.157
6	H	-0.182
7	H	-0.182
8	H	-0.157

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)