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	hartrees
Energy at 0K	-154.223845
Energy at 298.15K	-154.225869
HF Energy	-153.687968
Nuclear repulsion energy	88.412559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3167	3016	0.00
2	A_g	2202	2097	0.00
3	A_g	1508	1436	0.00
4	A_g	902	859	0.00
5	A_u	767	730	0.00
6	B_1u	3169	3018	8.89
7	B_1u	1695	1614	4.07
8	B_1u	1444	1375	0.06
9	B_2g	885	843	0.00
10	B_2g	509	484	0.00
11	B_2u	3247	3092	11.64
12	B_2u	1070	1019	0.23
13	B_2u	226	215	5.33
14	B_3g	3247	3092	0.00
15	B_3g	1044	995	0.00
16	B_3g	342	325	0.00
17	B_3u	888	846	95.90
18	B_3u	225	214	3.14

Atom	y (Å)	z (Å)
C1	0.000	0.640
C2	0.000	-0.640
C3	0.000	1.964
C4	0.000	-1.964
H5	0.928	2.533
H6	-0.928	2.533
H7	0.928	-2.533
H8	-0.928	-2.533

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2791	1.3245	2.6036	2.1090	2.1090	3.3059	3.3059
C2	1.2791		2.6036	1.3245	3.3059	3.3059	2.1090	2.1090
C3	1.3245	2.6036		3.9281	1.0888	1.0888	4.5922	4.5922
C4	2.6036	1.3245	3.9281		4.5922	4.5922	1.0888	1.0888
H5	2.1090	3.3059	1.0888	4.5922		1.8562	5.0668	5.3961
H6	2.1090	3.3059	1.0888	4.5922	1.8562		5.3961	5.0668
H7	3.3059	2.1090	4.5922	1.0888	5.0668	5.3961		1.8562
H8	3.3059	2.1090	4.5922	1.0888	5.3961	5.0668	1.8562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.529
C1	C3	H6	121.529	C2	C1	C3	180.000
C2	C4	H7	121.529	C2	C4	H8	121.529
H5	C3	H6	116.943	H7	C4	H8	116.943

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: QCISD/6-31G*

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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All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)