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	hartrees
Energy at 0K	-153.752230
Energy at 298.15K	-153.754612
HF Energy	-153.752230
Nuclear repulsion energy	89.965974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3279	2972	0.00
2	A_g	2353	2133	0.00
3	A_g	1593	1444	0.00
4	A_g	957	867	0.00
5	A_u	834	756	0.00
6	B_1u	3281	2974	6.81
7	B_1u	1807	1638	37.24
8	B_1u	1516	1375	0.48
9	B_2g	1026	930	0.00
10	B_2g	623	565	0.00
11	B_2u	3361	3047	4.37
12	B_2u	1132	1026	3.47
13	B_2u	249	225	8.89
14	B_3g	3361	3047	0.00
15	B_3g	1117	1013	0.00
16	B_3g	420	381	0.00
17	B_3u	1030	933	104.85
18	B_3u	246	223	9.14

Atom	y (Å)	z (Å)
C1	0.000	0.628
C2	0.000	-0.628
C3	0.000	1.925
C4	0.000	-1.925
H5	0.920	2.479
H6	-0.920	2.479
H7	0.920	-2.479
H8	-0.920	-2.479

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2554	1.2968	2.5522	2.0673	2.0673	3.2401	3.2401
C2	1.2554		2.5522	1.2968	3.2401	3.2401	2.0673	2.0673
C3	1.2968	2.5522		3.8490	1.0741	1.0741	4.4987	4.4987
C4	2.5522	1.2968	3.8490		4.4987	4.4987	1.0741	1.0741
H5	2.0673	3.2401	1.0741	4.4987		1.8397	4.9582	5.2885
H6	2.0673	3.2401	1.0741	4.4987	1.8397		5.2885	4.9582
H7	3.2401	2.0673	4.4987	1.0741	4.9582	5.2885		1.8397
H8	3.2401	2.0673	4.4987	1.0741	5.2885	4.9582	1.8397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.084
C1	C3	H6	121.084	C2	C1	C3	180.000
C2	C4	H7	121.084	C2	C4	H8	121.084
H5	C3	H6	117.831	H7	C4	H8	117.831

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: HF/Def2TZVPP

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	-0.095
2	C	-0.095
3	C	-0.081
4	C	-0.081
5	H	0.088
6	H	0.088
7	H	0.088
8	H	0.088

<r²>	91.728
(<r²>)^1/2	9.577

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)