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	hartrees
Energy at 0K	-154.700372
Energy at 298.15K	-154.702136
Nuclear repulsion energy	88.710820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	3021	0.00
2	A_g	2234	2141	0.00
3	A_g	1451	1390	0.00
4	A_g	914	876	0.00
5	A_u	770	738	0.00
6	B_1u	3155	3024	4.28
7	B_1u	1702	1631	26.55
8	B_1u	1396	1337	0.36
9	B_2g	894	856	0.00
10	B_2g	458	439	0.00
11	B_2u	3244	3109	2.34
12	B_2u	1025	983	1.70
13	B_2u	215	206	8.51
14	B_3g	3244	3109	0.00
15	B_3g	980	939	0.00
16	B_3g	182	174	0.00
17	B_3u	899	862	92.36
18	B_3u	212	203	7.89

Atom	y (Å)	z (Å)
C1	0.000	0.637
C2	0.000	-0.637
C3	0.000	1.956
C4	0.000	-1.956
H5	0.932	2.522
H6	-0.932	2.522
H7	0.932	-2.522
H8	-0.932	-2.522

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2738	1.3187	2.5925	2.1025	2.1025	3.2931	3.2931
C2	1.2738		2.5925	1.3187	3.2931	3.2931	2.1025	2.1025
C3	1.3187	2.5925		3.9112	1.0905	1.0905	4.5731	4.5731
C4	2.5925	1.3187	3.9112		4.5731	4.5731	1.0905	1.0905
H5	2.1025	3.2931	1.0905	4.5731		1.8642	5.0431	5.3766
H6	2.1025	3.2931	1.0905	4.5731	1.8642		5.3766	5.0431
H7	3.2931	2.1025	4.5731	1.0905	5.0431	5.3766		1.8642
H8	3.2931	2.1025	4.5731	1.0905	5.3766	5.0431	1.8642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.266
C1	C3	H6	121.266	C2	C1	C3	180.000
C2	C4	H7	121.266	C2	C4	H8	121.266
H5	C3	H6	117.467	H7	C4	H8	117.467

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.229
2	C	0.229
3	C	0.313
4	C	0.313
5	H	-0.271
6	H	-0.271
7	H	-0.271
8	H	-0.271

<r²>	93.802
(<r²>)^1/2	9.685

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)