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	hartrees
Energy at 0K	-153.647781
Energy at 298.15K	-153.650193
Nuclear repulsion energy	89.057624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3327	2994	0.00
2	A_g	2380	2141	0.00
3	A_g	1612	1451	0.00
4	A_g	946	851	0.00
5	A_u	841	757	0.00
6	B_1u	3328	2995	14.28
7	B_1u	1794	1615	47.06
8	B_1u	1544	1390	0.04
9	B_2g	1075	968	0.00
10	B_2g	645	580	0.00
11	B_2u	3429	3086	20.29
12	B_2u	1157	1041	0.04
13	B_2u	248	223	15.53
14	B_3g	3429	3086	0.00
15	B_3g	1144	1030	0.00
16	B_3g	424	382	0.00
17	B_3u	1077	969	161.25
18	B_3u	255	229	13.39

Atom	y (Å)	z (Å)
C1	0.000	0.637
C2	0.000	-0.637
C3	0.000	1.953
C4	0.000	-1.953
H5	0.918	2.511
H6	-0.918	2.511
H7	0.918	-2.511
H8	-0.918	-2.511

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2733	1.3159	2.5892	2.0873	2.0873	3.2791	3.2791
C2	1.2733		2.5892	1.3159	3.2791	3.2791	2.0873	2.0873
C3	1.3159	2.5892		3.9051	1.0746	1.0746	4.5573	4.5573
C4	2.5892	1.3159	3.9051		4.5573	4.5573	1.0746	1.0746
H5	2.0873	3.2791	1.0746	4.5573		1.8357	5.0227	5.3476
H6	2.0873	3.2791	1.0746	4.5573	1.8357		5.3476	5.0227
H7	3.2791	2.0873	4.5573	1.0746	5.0227	5.3476		1.8357
H8	3.2791	2.0873	4.5573	1.0746	5.3476	5.0227	1.8357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.334
C1	C3	H6	121.334	C2	C1	C3	180.000
C2	C4	H7	121.334	C2	C4	H8	121.334
H5	C3	H6	117.332	H7	C4	H8	117.332

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: HF/LANL2DZ

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	0.040
2	C	0.040
3	C	-0.467
4	C	-0.467
5	H	0.213
6	H	0.213
7	H	0.213
8	H	0.213

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)