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	hartrees
Energy at 0K	-154.745995
Energy at 298.15K	-154.748155
Nuclear repulsion energy	88.735091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3134	3022	0.00
2	A_g	2206	2127	0.00
3	A_g	1475	1422	0.00
4	A_g	907	874	0.00
5	A_u	770	742	0.00
6	B_1u	3137	3024	5.81
7	B_1u	1685	1624	23.93
8	B_1u	1415	1364	0.00
9	B_2g	887	856	0.00
10	B_2g	599	578	0.00
11	B_2u	3213	3098	5.37
12	B_2u	1046	1009	0.29
13	B_2u	231	222	9.32
14	B_3g	3214	3099	0.00
15	B_3g	1024	987	0.00
16	B_3g	374	361	0.00
17	B_3u	889	857	113.52
18	B_3u	241	232	7.83

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.956
C4	0.000	-1.956
H5	0.928	2.523
H6	-0.928	2.523
H7	0.928	-2.523
H8	-0.928	-2.523

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2722	1.3199	2.5921	2.1031	2.1031	3.2930	3.2930
C2	1.2722		2.5921	1.3199	3.2930	3.2930	2.1031	2.1031
C3	1.3199	2.5921		3.9120	1.0877	1.0877	4.5745	4.5745
C4	2.5921	1.3199	3.9120		4.5745	4.5745	1.0877	1.0877
H5	2.1031	3.2930	1.0877	4.5745		1.8558	5.0468	5.3772
H6	2.1031	3.2930	1.0877	4.5745	1.8558		5.3772	5.0468
H7	3.2930	2.1031	4.5745	1.0877	5.0468	5.3772		1.8558
H8	3.2930	2.1031	4.5745	1.0877	5.3772	5.0468	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.447
C1	C3	H6	121.447	C2	C1	C3	180.000
C2	C4	H7	121.447	C2	C4	H8	121.447
H5	C3	H6	117.107	H7	C4	H8	117.107

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/6-31+G**

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	0.382
2	C	0.382
3	C	-0.701
4	C	-0.701
5	H	0.160
6	H	0.160
7	H	0.160
8	H	0.160

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)