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	hartrees
Energy at 0K	-24.875457
Energy at 298.15K	-24.877179
Nuclear repulsion energy	44.437282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3131	3024	0.00
2	A_g	2225	2149	0.00
3	A_g	1454	1404	0.00
4	A_g	897	866	0.00
5	A_u	747	722	0.00
6	B_1u	3133	3026	13.82
7	B_1u	1680	1622	19.24
8	B_1u	1392	1344	0.01
9	B_2g	851	822	0.00
10	B_2g	567	548	0.00
11	B_2u	3207	3097	15.85
12	B_2u	1006	971	0.01
13	B_2u	202	195	8.20
14	B_3g	3207	3097	0.00
15	B_3g	956	923	0.00
16	B_3g	145	140	0.00
17	B_3u	852	823	164.99
18	B_3u	239	231	5.12

Atom	y (Å)	z (Å)
C1	0.000	0.653
C2	0.000	-0.653
C3	0.000	2.007
C4	0.000	-2.007
H5	0.939	2.573
H6	-0.939	2.573
H7	0.939	-2.573
H8	-0.939	-2.573

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.3068	1.3538	2.6606	2.1370	2.1370	3.3602	3.3602
C2	1.3068		2.6606	1.3538	3.3602	3.3602	2.1370	2.1370
C3	1.3538	2.6606		4.0143	1.0966	1.0966	4.6753	4.6753
C4	2.6606	1.3538	4.0143		4.6753	4.6753	1.0966	1.0966
H5	2.1370	3.3602	1.0966	4.6753		1.8790	5.1455	5.4779
H6	2.1370	3.3602	1.0966	4.6753	1.8790		5.4779	5.1455
H7	3.3602	2.1370	4.6753	1.0966	5.1455	5.4779		1.8790
H8	3.3602	2.1370	4.6753	1.0966	5.4779	5.1455	1.8790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.049
C1	C3	H6	121.049	C2	C1	C3	180.000
C2	C4	H7	121.049	C2	C4	H8	121.049
H5	C3	H6	117.902	H7	C4	H8	117.902

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/CEP-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	-0.001
2	C	-0.001
3	C	-0.429
4	C	-0.429
5	H	0.215
6	H	0.215
7	H	0.215
8	H	0.215

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)