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	hartrees
Energy at 0K	-191.604128
Energy at 298.15K	-191.611614
Nuclear repulsion energy	155.816270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3112	0.01
2	A	3769	3078	0.73
3	A	3729	3045	6.94
4	A	3723	3040	0.63
5	A	3716	3034	0.98
6	A	3690	3013	32.34
7	A	3653	2983	55.10
8	A	3564	2910	2.03
9	A	2088	1705	4.30
10	A	2012	1643	0.95
11	A	1828	1493	2.89
12	A	1821	1487	2.51
13	A	1743	1423	0.75
14	A	1722	1406	8.53
15	A	1644	1342	8.99
16	A	1540	1258	7.57
17	A	1486	1213	0.37
18	A	1367	1116	1.08
19	A	1275	1041	0.17
20	A	1250	1020	3.28
21	A	1233	1007	0.62
22	A	1211	989	0.35
23	A	1147	936	16.96
24	A	1115	910	3.00
25	A	1022	834	0.01
26	A	940	767	3.33
27	A	745	608	9.34
28	A	695	567	4.27
29	A	434	354	2.64
30	A	418	341	0.09
31	A	247	202	0.22
32	A	113	92	0.00
33	A	94	77	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.075	-0.379	-0.000
C2	-0.094	0.739	0.000
C3	1.221	0.646	0.000
C4	-2.377	-0.199	-0.000
C5	2.064	-0.619	0.000
H6	-0.676	-1.385	-0.000
H7	-0.540	1.727	0.000
H8	1.799	1.563	0.000
H9	-2.819	0.788	-0.000
H10	-3.071	-1.028	-0.000
H11	2.710	-0.638	-0.875
H12	1.459	-1.517	-0.003
H13	2.705	-0.642	0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4881	2.5143	1.3138	3.1489	1.0827	2.1733	3.4692	2.0985	2.0980	3.8942	2.7787	3.8906
C2	1.4881		1.3179	2.4682	2.5500	2.2029	1.0838	2.0645	2.7259	3.4618	3.2447	2.7398	3.2429
C3	2.5143	1.3179		3.6952	1.5198	2.7785	2.0664	1.0849	4.0425	4.6059	2.1525	2.1760	2.1526
C4	1.3138	2.4682	3.6952		4.4610	2.0741	2.6615	4.5325	1.0815	1.0811	5.1805	4.0565	5.1767
C5	3.1489	2.5500	1.5198	4.4610		2.8453	3.5051	2.1979	5.0823	5.1512	1.0881	1.0834	1.0881
H6	1.0827	2.2029	2.7785	2.0741	2.8453		3.1154	3.8494	3.0527	2.4214	3.5761	2.1392	3.5718
H7	2.1733	1.0838	2.0664	2.6615	3.5051	3.1154		2.3449	2.4653	3.7410	4.1141	3.8112	4.1130
H8	3.4692	2.0645	1.0849	4.5325	2.1979	3.8494	2.3449		4.6831	5.5162	2.5384	3.0993	2.5406
H9	2.0985	2.7259	4.0425	1.0815	5.0823	3.0527	2.4653	4.6831		1.8334	5.7773	4.8604	5.7741
H10	2.0980	3.4618	4.6059	1.0811	5.1512	2.4214	3.7410	5.5162	1.8334		5.8596	4.5563	5.8553
H11	3.8942	3.2447	2.1525	5.1805	1.0881	3.5761	4.1141	2.5384	5.7773	5.8596		1.7601	1.7543
H12	2.7787	2.7398	2.1760	4.0565	1.0834	2.1392	3.8112	3.0993	4.8604	4.5563	1.7601		1.7601
H13	3.8906	3.2429	2.1526	5.1767	1.0881	3.5718	4.1130	2.5406	5.7741	5.8553	1.7543	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.176	C1	C2	H8	154.782
C2	C1	H6	117.066	C2	C1	H7	27.003
C2	C3	C4	17.296	C2	C3	H9	2.068
C3	C2	H8	27.606	C3	C4	C5	18.607
C3	C4	H10	143.121	C4	C3	H9	15.229
C4	C5	H11	126.345	C4	C5	H12	61.457
C4	C5	H13	126.057	C5	C4	H10	124.514
H6	C1	H7	144.069	H11	C5	H12	108.301
H11	C5	H13	107.441	H12	C5	H13	108.300

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

using model chemistry: HF/STO-3G

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	-0.059
2	C	-0.071
3	C	-0.049
4	C	-0.132
5	C	-0.187
6	H	0.061
7	H	0.058
8	H	0.057
9	H	0.060
10	H	0.062
11	H	0.067
12	H	0.066
13	H	0.067

	x	y	z	Total
	0.316	-0.089	0.000	0.328
CHELPG
AIM
ESP

	x	y	z
x	8.973	-0.041	0.001
y	-0.041	3.782	0.000
z	0.001	0.000	1.465

<r²>	154.813
(<r²>)^1/2	12.442

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

using model chemistry: HF/STO-3G

States and conformations

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