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	hartrees
Energy at 0K	-154.721739
Energy at 298.15K	-154.723866
Nuclear repulsion energy	89.271379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	3004	0.00
2	A_g	2211	2126	0.00
3	A_g	1459	1403	0.00
4	A_g	907	873	0.00
5	A_u	777	748	0.00
6	B_1u	3127	3007	4.45
7	B_1u	1690	1625	22.95
8	B_1u	1402	1348	0.33
9	B_2g	887	853	0.00
10	B_2g	575	553	0.00
11	B_2u	3203	3080	3.10
12	B_2u	1035	995	0.64
13	B_2u	225	216	7.45
14	B_3g	3204	3081	0.00
15	B_3g	1015	976	0.00
16	B_3g	362	348	0.00
17	B_3u	891	857	96.78
18	B_3u	230	221	6.40

Atom	y (Å)	z (Å)
C1	0.000	0.632
C2	0.000	-0.632
C3	0.000	1.943
C4	0.000	-1.943
H5	0.926	2.507
H6	-0.926	2.507
H7	0.926	-2.507
H8	-0.926	-2.507

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2641	1.3108	2.5749	2.0915	2.0915	3.2731	3.2731
C2	1.2641		2.5749	1.3108	3.2731	3.2731	2.0915	2.0915
C3	1.3108	2.5749		3.8857	1.0848	1.0848	4.5454	4.5454
C4	2.5749	1.3108	3.8857		4.5454	4.5454	1.0848	1.0848
H5	2.0915	3.2731	1.0848	4.5454		1.8529	5.0144	5.3458
H6	2.0915	3.2731	1.0848	4.5454	1.8529		5.3458	5.0144
H7	3.2731	2.0915	4.5454	1.0848	5.0144	5.3458		1.8529
H8	3.2731	2.0915	4.5454	1.0848	5.3458	5.0144	1.8529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.348
C1	C3	H6	121.348	C2	C1	C3	180.000
C2	C4	H7	121.348	C2	C4	H8	121.348
H5	C3	H6	117.304	H7	C4	H8	117.304

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3PW91/cc-pVTZ

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	0.115
2	C	0.115
3	C	-0.367
4	C	-0.367
5	H	0.126
6	H	0.126
7	H	0.126
8	H	0.126

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)