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	hartrees
Energy at 0K	-195.208743
Energy at 298.15K	-195.216045
Nuclear repulsion energy	152.202606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3138	19.60
2	A	3077	3053	6.07
3	A	3065	3041	71.40
4	A	3056	3033	5.62
5	A	3051	3027	0.65
6	A	3034	3011	8.15
7	A	2945	2922	42.45
8	A	1664	1651	13.66
9	A	1625	1612	3.31
10	A	1467	1456	6.77
11	A	1427	1416	2.46
12	A	1386	1375	3.20
13	A	1306	1296	3.12
14	A	1291	1281	0.49
15	A	1271	1261	3.17
16	A	1184	1175	0.86
17	A	1071	1063	0.11
18	A	969	961	9.20
19	A	888	882	7.03
20	A	472	468	0.00
21	A	443	439	0.35
22	A	192	191	1.62
23	A	2985	2962	26.93
24	A	1454	1443	4.89
25	A	1032	1024	0.19
26	A	1022	1014	27.00
27	A	954	947	3.77
28	A	875	868	30.94
29	A	816	809	5.40
30	A	631	626	0.65
31	A	256	254	1.54
32	A	208	206	0.04
33	A	138	137	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-2.424	0.827	0.000
C2	-1.421	-0.081	0.000
C3	0.000	0.251	0.000
C4	1.000	-0.663	0.000
C5	2.473	-0.343	0.000
H6	-2.223	1.902	0.000
H7	-3.474	0.525	0.000
H8	-1.670	-1.150	0.000
H9	0.254	1.319	0.000
H10	0.735	-1.729	0.000
H11	2.654	0.743	0.000
H12	2.978	-0.774	0.884
H13	2.978	-0.774	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3524	2.4917	3.7347	5.0350	1.0940	1.0918	2.1157	2.7234	4.0633	5.0794	5.7033	5.7033
C2	1.3524		1.4596	2.4909	3.9033	2.1385	2.1396	1.0976	2.1835	2.7140	4.1582	4.5405	4.5405
C3	2.4917	1.4596		1.3550	2.5433	2.7689	3.4843	2.1793	1.0982	2.1115	2.6996	3.2710	3.2710
C4	3.7347	2.4909	1.3550		1.5069	4.1192	4.6290	2.7140	2.1180	1.0981	2.1708	2.1689	2.1689
C5	5.0350	3.9033	2.5433	1.5069		5.2048	6.0096	4.2204	2.7723	2.2227	1.1011	1.1053	1.1053
H6	1.0940	2.1385	2.7689	4.1192	5.2048		1.8604	3.1015	2.5446	4.6828	5.0129	5.9151	5.9151
H7	1.0918	2.1396	3.4843	4.6290	6.0096	1.8604		2.4615	3.8115	4.7738	6.1318	6.6400	6.6400
H8	2.1157	1.0976	2.1793	2.7140	4.2204	3.1015	2.4615		3.1300	2.4732	4.7201	4.7457	4.7457
H9	2.7234	2.1835	1.0982	2.1180	2.7723	2.5446	3.8115	3.1300		3.0855	2.4684	3.5470	3.5470
H10	4.0633	2.7140	2.1115	1.0981	2.2227	4.6828	4.7738	2.4732	3.0855		3.1294	2.5929	2.5929
H11	5.0794	4.1582	2.6996	2.1708	1.1011	5.0129	6.1318	4.7201	2.4684	3.1294		1.7852	1.7852
H12	5.7033	4.5405	3.2710	2.1689	1.1053	5.9151	6.6400	4.7457	3.5470	2.5929	1.7852		1.7676
H13	5.7033	4.5405	3.2710	2.1689	1.1053	5.9151	6.6400	4.7457	3.5470	2.5929	1.7852	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.729	C1	C2	H8	119.074
C2	C1	H6	121.523	C2	C1	H7	121.811
C2	C3	C4	124.458	C2	C3	H9	116.517
C3	C2	H8	116.196	C3	C4	C5	125.330
C3	C4	H10	118.422	C4	C3	H9	119.025
C4	C5	H11	111.742	C4	C5	H12	111.322
C4	C5	H13	111.322	C5	C4	H10	116.249
H6	C1	H7	116.666	H11	C5	H12	108.016
H11	C5	H13	108.016	H12	C5	H13	106.181

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.229
2	C	-0.003
3	C	-0.027
4	C	-0.049
5	C	-0.321
6	H	0.077
7	H	0.080
8	H	0.054
9	H	0.048
10	H	0.059
11	H	0.099
12	H	0.106
13	H	0.106

	x	y	z	Total
	0.589	-0.213	0.000	0.626
CHELPG
AIM
ESP

<r²>	175.749
(<r²>)^1/2	13.257

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

using model chemistry: BLYP/6-31G**

States and conformations

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