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	hartrees
Energy at 0K	-154.248881
Energy at 298.15K	-154.250868
HF Energy	-153.702980
Nuclear repulsion energy	88.587371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3022	0.00
2	A_g	2194	2060	0.00
3	A_g	1511	1419	0.00
4	A_g	897	843	0.00
5	A_u	787	739	0.00
6	B_1u	3220	3024	2.61
7	B_1u	1680	1578	6.48
8	B_1u	1446	1358	0.00
9	B_2g	867	814	0.00
10	B_2g	485	456	0.00
11	B_2u	3314	3113	2.91
12	B_2u	1066	1001	0.39
13	B_2u	223	210	9.67
14	B_3g	3315	3113	0.00
15	B_3g	1036	973	0.00
16	B_3g	319	300	0.00
17	B_3u	871	818	113.76
18	B_3u	223	209	7.51

Atom	y (Å)	z (Å)
C1	0.000	0.638
C2	0.000	-0.638
C3	0.000	1.963
C4	0.000	-1.963
H5	0.926	2.522
H6	-0.926	2.522
H7	0.926	-2.522
H8	-0.926	-2.522

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2756	1.3251	2.6007	2.0997	2.0997	3.2930	3.2930
C2	1.2756		2.6007	1.3251	3.2930	3.2930	2.0997	2.0997
C3	1.3251	2.6007		3.9259	1.0817	1.0817	4.5799	4.5799
C4	2.6007	1.3251	3.9259		4.5799	4.5799	1.0817	1.0817
H5	2.0997	3.2930	1.0817	4.5799		1.8515	5.0448	5.3739
H6	2.0997	3.2930	1.0817	4.5799	1.8515		5.3739	5.0448
H7	3.2930	2.0997	4.5799	1.0817	5.0448	5.3739		1.8515
H8	3.2930	2.0997	4.5799	1.0817	5.3739	5.0448	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.148
C1	C3	H6	121.148	C2	C1	C3	180.000
C2	C4	H7	121.148	C2	C4	H8	121.148
H5	C3	H6	117.705	H7	C4	H8	117.705

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2=FULL/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	0.078
2	C	0.078
3	C	-0.396
4	C	-0.396
5	H	0.159
6	H	0.159
7	H	0.159
8	H	0.159

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

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

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)