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	hartrees
Energy at 0K	-153.832455
Energy at 298.15K	-153.834623
Nuclear repulsion energy	89.137228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	3016	0.00
2	A_g	2270	2166	0.00
3	A_g	1520	1451	0.00
4	A_g	919	877	0.00
5	A_u	798	762	0.00
6	B_1u	3161	3018	1.45
7	B_1u	1712	1634	13.42
8	B_1u	1468	1401	0.33
9	B_2g	931	889	0.00
10	B_2g	583	557	0.00
11	B_2u	3238	3091	5.18
12	B_2u	1091	1041	1.15
13	B_2u	225	215	8.56
14	B_3g	3238	3091	0.00
15	B_3g	1071	1022	0.00
16	B_3g	365	349	0.00
17	B_3u	933	891	145.39
18	B_3u	225	215	5.70

Atom	y (Å)	z (Å)
C1	0.000	0.633
C2	0.000	-0.633
C3	0.000	1.946
C4	0.000	-1.946
H5	0.926	2.513
H6	-0.926	2.513
H7	0.926	-2.513
H8	-0.926	-2.513

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2662	1.3125	2.5787	2.0959	2.0959	3.2798	3.2798
C2	1.2662		2.5787	1.3125	3.2798	3.2798	2.0959	2.0959
C3	1.3125	2.5787		3.8912	1.0862	1.0862	4.5541	4.5541
C4	2.5787	1.3125	3.8912		4.5541	4.5541	1.0862	1.0862
H5	2.0959	3.2798	1.0862	4.5541		1.8522	5.0266	5.3570
H6	2.0959	3.2798	1.0862	4.5541	1.8522		5.3570	5.0266
H7	3.2798	2.0959	4.5541	1.0862	5.0266	5.3570		1.8522
H8	3.2798	2.0959	4.5541	1.0862	5.3570	5.0266	1.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.508
C1	C3	H6	121.508	C2	C1	C3	180.000
C2	C4	H7	121.508	C2	C4	H8	121.508
H5	C3	H6	116.984	H7	C4	H8	116.984

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: mPW1PW91/3-21G

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	-0.026
2	C	-0.026
3	C	-0.464
4	C	-0.464
5	H	0.245
6	H	0.245
7	H	0.245
8	H	0.245

<r²>	92.765
(<r²>)^1/2	9.631

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)