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	hartrees
Energy at 0K	-154.520338
Energy at 298.15K	-154.522397
Nuclear repulsion energy	88.256624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3074	3030	0.00
2	A_g	2172	2141	0.00
3	A_g	1443	1422	0.00
4	A_g	893	880	0.00
5	A_u	755	744	0.00
6	B_1u	3076	3032	8.28
7	B_1u	1658	1634	10.38
8	B_1u	1389	1369	0.02
9	B_2g	830	818	0.00
10	B_2g	594	585	0.00
11	B_2u	3147	3102	9.56
12	B_2u	1021	1006	0.02
13	B_2u	226	223	5.23
14	B_3g	3147	3102	0.00
15	B_3g	995	981	0.00
16	B_3g	360	355	0.00
17	B_3u	830	818	102.91
18	B_3u	238	234	2.68

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		1.2778	1.3262	2.6039	2.1187	2.1187	3.3139	3.3139
C2	1.2778		2.6039	1.3262	3.3139	3.3139	2.1187	2.1187
C3	1.3262	2.6039		3.9301	1.0967	1.0967	4.6016	4.6016
C4	2.6039	1.3262	3.9301		4.6016	4.6016	1.0967	1.0967
H5	2.1187	3.3139	1.0967	4.6016		1.8667	5.0818	5.4138
H6	2.1187	3.3139	1.0967	4.6016	1.8667		5.4138	5.0818
H7	3.3139	2.1187	4.6016	1.0967	5.0818	5.4138		1.8667
H8	3.3139	2.1187	4.6016	1.0967	5.4138	5.0818	1.8667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.673
C1	C3	H6	121.673	C2	C1	C3	180.000
C2	C4	H7	121.673	C2	C4	H8	121.673
H5	C3	H6	116.654	H7	C4	H8	116.654

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: PBEPBE/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>	94.322
(<r²>)^1/2	9.712

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)