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	hartrees
Energy at 0K	-194.649308
Energy at 298.15K	-194.642026
HF Energy	-193.957178
Nuclear repulsion energy	152.890051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3103	17.95
2	A	3177	3026	4.62
3	A	3166	3015	43.85
4	A	3158	3008	17.67
5	A	3155	3005	1.35
6	A	3138	2988	9.00
7	A	3054	2908	31.55
8	A	1776	1691	6.41
9	A	1704	1623	3.12
10	A	1544	1471	6.30
11	A	1489	1418	1.68
12	A	1466	1396	3.84
13	A	1366	1301	2.11
14	A	1349	1285	0.16
15	A	1331	1267	1.70
16	A	1235	1176	0.70
17	A	1127	1073	0.33
18	A	1012	963	6.34
19	A	930	886	2.88
20	A	487	464	0.01
21	A	458	436	0.25
22	A	199	190	1.22
23	A	3114	2966	24.75
24	A	1529	1456	5.93
25	A	1093	1041	0.31
26	A	1035	986	42.70
27	A	984	937	5.20
28	A	915	872	38.84
29	A	829	790	2.82
30	A	639	608	1.60
31	A	250	238	2.37
32	A	198	189	0.00
33	A	126	120	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-2.429	0.759	0.000
C2	-1.417	-0.124	0.000
C3	0.000	0.252	0.000
C4	1.010	-0.635	0.000
C5	2.469	-0.275	0.000
H6	-2.250	1.834	0.000
H7	-3.468	0.439	0.000
H8	-1.636	-1.194	0.000
H9	0.222	1.323	0.000
H10	0.774	-1.703	0.000
H11	2.608	0.813	0.000
H12	2.977	-0.686	0.884
H13	2.977	-0.686	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3435	2.4812	3.7105	5.0055	1.0895	1.0875	2.1083	2.7104	4.0399	5.0368	5.6647	5.6647
C2	1.3435		1.4656	2.4795	3.8881	2.1283	2.1276	1.0925	2.1861	2.7003	4.1319	4.5164	4.5164
C3	2.4812	1.4656		1.3441	2.5242	2.7509	3.4733	2.1836	1.0935	2.1027	2.6674	3.2436	3.2436
C4	3.7105	2.4795	1.3441		1.5028	4.0897	4.6050	2.7041	2.1103	1.0935	2.1566	2.1571	2.1571
C5	5.0055	3.8881	2.5242	1.5028		5.1689	5.9796	4.2064	2.7565	2.2162	1.0967	1.0988	1.0988
H6	1.0895	2.1283	2.7509	4.0897	5.1689		1.8516	3.0900	2.5251	4.6538	4.9643	5.8696	5.8696
H7	1.0875	2.1276	3.4733	4.6050	5.9796	1.8516		2.4547	3.7948	4.7524	6.0874	6.6018	6.6018
H8	2.1083	1.0925	2.1836	2.7041	4.2064	3.0900	2.4547		3.1286	2.4631	4.6945	4.7242	4.7242
H9	2.7104	2.1861	1.0935	2.1103	2.7565	2.5251	3.7948	3.1286		3.0756	2.4392	3.5213	3.5213
H10	4.0399	2.7003	2.1027	1.0935	2.2162	4.6538	4.7524	2.4631	3.0756		3.1133	2.5825	2.5825
H11	5.0368	4.1319	2.6674	2.1566	1.0967	4.9643	6.0874	4.6945	2.4392	3.1133		1.7781	1.7781
H12	5.6647	4.5164	3.2436	2.1571	1.0988	5.8696	6.6018	4.7242	3.5213	2.5825	1.7781		1.7671
H13	5.6647	4.5164	3.2436	2.1571	1.0988	5.8696	6.6018	4.7242	3.5213	2.5825	1.7781	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.025	C1	C2	H8	119.518
C2	C1	H6	121.684	C2	C1	H7	121.782
C2	C3	C4	123.826	C2	C3	H9	116.598
C3	C2	H8	116.457	C3	C4	C5	124.821
C3	C4	H10	118.859	C4	C3	H9	119.575
C4	C5	H11	111.158	C4	C5	H12	111.069
C4	C5	H13	111.069	C5	C4	H10	116.320
H6	C1	H7	116.534	H11	C5	H12	108.166
H11	C5	H13	108.166	H12	C5	H13	107.051

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

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

using model chemistry: QCISD/6-31G*

States and conformations

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