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	hartrees
Energy at 0K	-154.655196
Energy at 298.15K	-154.657356
Nuclear repulsion energy	88.998910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3155	3013	0.00
2	A_g	2242	2141	0.00
3	A_g	1472	1405	0.00
4	A_g	917	876	0.00
5	A_u	777	742	0.00
6	B_1u	3158	3015	4.74
7	B_1u	1717	1640	12.57
8	B_1u	1410	1347	0.01
9	B_2g	884	844	0.00
10	B_2g	604	577	0.00
11	B_2u	3240	3093	6.75
12	B_2u	1038	991	0.04
13	B_2u	231	221	5.42
14	B_3g	3240	3094	0.00
15	B_3g	1016	970	0.00
16	B_3g	376	359	0.00
17	B_3u	885	845	98.64
18	B_3u	240	229	3.03

Atom	y (Å)	z (Å)
C1	0.000	0.635
C2	0.000	-0.635
C3	0.000	1.949
C4	0.000	-1.949
H5	0.927	2.516
H6	-0.927	2.516
H7	0.927	-2.516
H8	-0.927	-2.516

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2704	1.3142	2.5846	2.0964	2.0964	3.2844	3.2844
C2	1.2704		2.5846	1.3142	3.2844	3.2844	2.0964	2.0964
C3	1.3142	2.5846		3.8987	1.0860	1.0860	4.5602	4.5602
C4	2.5846	1.3142	3.8987		4.5602	4.5602	1.0860	1.0860
H5	2.0964	3.2844	1.0860	4.5602		1.8532	5.0315	5.3619
H6	2.0964	3.2844	1.0860	4.5602	1.8532		5.3619	5.0315
H7	3.2844	2.0964	4.5602	1.0860	5.0315	5.3619		1.8532
H8	3.2844	2.0964	4.5602	1.0860	5.3619	5.0315	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.434
C1	C3	H6	121.434	C2	C1	C3	180.000
C2	C4	H7	121.434	C2	C4	H8	121.434
H5	C3	H6	117.132	H7	C4	H8	117.132

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B1B95/6-31G**

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	0.151
2	C	0.151
3	C	-0.445
4	C	-0.445
5	H	0.147
6	H	0.147
7	H	0.147
8	H	0.147

<r²>	92.910
(<r²>)^1/2	9.639

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)