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	hartrees
Energy at 0K	-194.593852
Energy at 298.15K	-194.601239
HF Energy	-193.957326
Nuclear repulsion energy	153.251864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3118	12.36
2	A'	3214	3031	2.66
3	A'	3201	3019	48.60
4	A'	3198	3016	4.75
5	A'	3187	3006	3.65
6	A'	3186	3004	2.72
7	A'	3092	2916	24.89
8	A'	1754	1654	5.80
9	A'	1690	1594	2.09
10	A'	1557	1468	7.41
11	A'	1495	1410	2.13
12	A'	1470	1387	3.74
13	A'	1367	1290	2.28
14	A'	1350	1273	0.14
15	A'	1331	1255	1.29
16	A'	1243	1173	0.75
17	A'	1136	1072	0.50
18	A'	1017	959	7.75
19	A'	936	882	3.80
20	A'	489	461	0.00
21	A'	459	433	0.24
22	A'	199	188	1.34
23	A"	3165	2985	18.29
24	A"	1541	1454	6.56
25	A"	1095	1032	0.07
26	A"	1044	984	45.24
27	A"	984	928	5.09
28	A"	906	855	40.81
29	A"	823	776	2.75
30	A"	641	605	1.39
31	A"	252	238	2.48
32	A"	203	191	0.00
33	A"	128	121	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-2.422	0.775	0.000
C2	-1.413	-0.114	0.000
C3	0.000	0.253	0.000
C4	1.006	-0.642	0.000
C5	2.463	-0.291	0.000
H6	-2.239	1.847	0.000
H7	-3.461	0.460	0.000
H8	-1.634	-1.183	0.000
H9	0.225	1.321	0.000
H10	0.767	-1.707	0.000
H11	2.606	0.793	0.000
H12	2.966	-0.704	0.881
H13	2.966	-0.704	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3449	2.4775	3.7089	4.9995	1.0874	1.0854	2.1098	2.7028	4.0405	5.0274	5.6565	5.6565
C2	1.3449		1.4596	2.4755	3.8795	2.1279	2.1267	1.0910	2.1780	2.6993	4.1195	4.5057	4.5057
C3	2.4775	1.4596		1.3460	2.5220	2.7485	3.4667	2.1751	1.0921	2.1042	2.6610	3.2390	3.2390
C4	3.7089	2.4755	1.3460		1.4984	4.0892	4.6003	2.6951	2.1126	1.0918	2.1489	2.1504	2.1504
C5	4.9995	3.8795	2.5220	1.4984		5.1650	5.9706	4.1929	2.7580	2.2093	1.0938	1.0958	1.0958
H6	1.0874	2.1279	2.7485	4.0892	5.1650		1.8482	3.0890	2.5196	4.6543	4.9578	5.8633	5.8633
H7	1.0854	2.1267	3.4667	4.6003	5.9706	1.8482		2.4560	3.7851	4.7501	6.0752	6.5906	6.5906
H8	2.1098	1.0910	2.1751	2.6951	4.1929	3.0890	2.4560		3.1188	2.4576	4.6776	4.7088	4.7088
H9	2.7028	2.1780	1.0921	2.1126	2.7580	2.5196	3.7851	3.1188		3.0763	2.4383	3.5203	3.5203
H10	4.0405	2.6993	2.1042	1.0918	2.2093	4.6543	4.7501	2.4576	3.0763		3.1036	2.5734	2.5734
H11	5.0274	4.1195	2.6610	2.1489	1.0938	4.9578	6.0752	4.6776	2.4383	3.1036		1.7743	1.7743
H12	5.6565	4.5057	3.2390	2.1504	1.0958	5.8633	6.5906	4.7088	3.5203	2.5734	1.7743		1.7627
H13	5.6565	4.5057	3.2390	2.1504	1.0958	5.8633	6.5906	4.7088	3.5203	2.5734	1.7743	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.060	C1	C2	H8	119.662
C2	C1	H6	121.702	C2	C1	H7	121.744
C2	C3	C4	123.800	C2	C3	H9	116.456
C3	C2	H8	116.277	C3	C4	C5	124.829
C3	C4	H10	118.981	C4	C3	H9	119.744
C4	C5	H11	111.034	C4	C5	H12	111.028
C4	C5	H13	111.028	C5	C4	H10	116.191
H6	C1	H7	116.554	H11	C5	H12	108.258
H11	C5	H13	108.258	H12	C5	H13	107.086

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)

using model chemistry: MP2/6-31G*

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 C5H8 (1,3-Pentadiene, (E)-)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)