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	hartrees
Energy at 0K	-153.883333
Energy at 298.15K	-153.885466
Nuclear repulsion energy	89.031811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3132	3022	0.00
2	A_g	2244	2165	0.00
3	A_g	1523	1470	0.00
4	A_g	911	879	0.00
5	A_u	793	765	0.00
6	B_1u	3134	3024	3.53
7	B_1u	1695	1635	11.39
8	B_1u	1470	1418	0.03
9	B_2g	917	885	0.00
10	B_2g	575	555	0.00
11	B_2u	3205	3092	9.12
12	B_2u	1089	1050	0.59
13	B_2u	222	214	7.07
14	B_3g	3205	3092	0.00
15	B_3g	1067	1030	0.00
16	B_3g	352	340	0.00
17	B_3u	919	887	128.02
18	B_3u	225	217	4.45

Atom	y (Å)	z (Å)
C1	0.000	0.633
C2	0.000	-0.633
C3	0.000	1.948
C4	0.000	-1.948
H5	0.925	2.519
H6	-0.925	2.519
H7	0.925	-2.519
H8	-0.925	-2.519

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2665	1.3147	2.5812	2.1002	2.1002	3.2849	3.2849
C2	1.2665		2.5812	1.3147	3.2849	3.2849	2.1002	2.1002
C3	1.3147	2.5812		3.8960	1.0871	1.0871	4.5615	4.5615
C4	2.5812	1.3147	3.8960		4.5615	4.5615	1.0871	1.0871
H5	2.1002	3.2849	1.0871	4.5615		1.8505	5.0373	5.3665
H6	2.1002	3.2849	1.0871	4.5615	1.8505		5.3665	5.0373
H7	3.2849	2.1002	4.5615	1.0871	5.0373	5.3665		1.8505
H8	3.2849	2.1002	4.5615	1.0871	5.3665	5.0373	1.8505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.666
C1	C3	H6	121.666	C2	C1	C3	180.000
C2	C4	H7	121.666	C2	C4	H8	121.666
H5	C3	H6	116.669	H7	C4	H8	116.669

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/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	-0.005
2	C	-0.005
3	C	-0.429
4	C	-0.429
5	H	0.217
6	H	0.217
7	H	0.217
8	H	0.217

<r²>	93.083
(<r²>)^1/2	9.648

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)