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	hartrees
Energy at 0K	-154.520338
Energy at 298.15K	-154.522398
HF Energy	-154.520338
Nuclear repulsion energy	88.257836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3073	3022	0.00
2	A_g	2173	2137	0.00
3	A_g	1443	1419	0.00
4	A_g	893	878	0.00
5	A_u	756	744	0.00
6	B_1u	3075	3024	8.28
7	B_1u	1658	1631	10.39
8	B_1u	1389	1366	0.02
9	B_2g	831	817	0.00
10	B_2g	594	584	0.00
11	B_2u	3146	3094	9.58
12	B_2u	1021	1004	0.02
13	B_2u	226	222	5.23
14	B_3g	3146	3094	0.00
15	B_3g	995	978	0.00
16	B_3g	360	354	0.00
17	B_3u	831	818	102.90
18	B_3u	238	234	2.65

Atom	y (Å)	z (Å)
C1	0.000	0.639
C2	0.000	-0.639
C3	0.000	1.965
C4	0.000	-1.965
H5	0.933	2.541
H6	-0.933	2.541
H7	0.933	-2.541
H8	-0.933	-2.541

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2777	1.3261	2.6038	2.1188	2.1188	3.3141	3.3141
C2	1.2777		2.6038	1.3261	3.3141	3.3141	2.1188	2.1188
C3	1.3261	2.6038		3.9299	1.0967	1.0967	4.6017	4.6017
C4	2.6038	1.3261	3.9299		4.6017	4.6017	1.0967	1.0967
H5	2.1188	3.3141	1.0967	4.6017		1.8664	5.0822	5.4141
H6	2.1188	3.3141	1.0967	4.6017	1.8664		5.4141	5.0822
H7	3.3141	2.1188	4.6017	1.0967	5.0822	5.4141		1.8664
H8	3.3141	2.1188	4.6017	1.0967	5.4141	5.0822	1.8664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.690
C1	C3	H6	121.690	C2	C1	C3	180.000
C2	C4	H7	121.690	C2	C4	H8	121.690
H5	C3	H6	116.619	H7	C4	H8	116.619

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: PBEPBEultrafine/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	0.235
2	C	0.235
3	C	-0.599
4	C	-0.599
5	H	0.182
6	H	0.182
7	H	0.182
8	H	0.182

<r²>	94.321
(<r²>)^1/2	9.712

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)