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	hartrees
Energy at 0K	-195.321159
Energy at 298.15K	-195.328596
Nuclear repulsion energy	152.844536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3137	13.86
2	A	3142	3048	10.43
3	A	3136	3042	43.96
4	A	3129	3035	9.80
5	A	3125	3031	1.58
6	A	3104	3011	7.11
7	A	3011	2921	38.38
8	A	1729	1677	16.89
9	A	1675	1625	4.69
10	A	1461	1417	6.98
11	A	1433	1390	6.17
12	A	1394	1352	2.61
13	A	1322	1283	3.09
14	A	1309	1270	0.14
15	A	1279	1241	2.37
16	A	1205	1169	1.26
17	A	1102	1069	0.04
18	A	986	956	10.65
19	A	906	878	7.34
20	A	483	469	0.01
21	A	453	439	0.45
22	A	197	191	1.84
23	A	3060	2968	20.44
24	A	1447	1403	6.14
25	A	1051	1020	1.06
26	A	1045	1014	28.31
27	A	982	953	6.84
28	A	919	891	28.95
29	A	846	821	5.70
30	A	649	629	1.15
31	A	262	255	1.75
32	A	215	208	0.03
33	A	140	136	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.420	0.795	0.000
C2	-1.415	-0.097	0.000
C3	0.000	0.252	0.000
C4	1.002	-0.647	0.000
C5	2.463	-0.316	0.000
H6	-2.226	1.872	0.000
H7	-3.465	0.478	0.000
H8	-1.650	-1.168	0.000
H9	0.242	1.323	0.000
H10	0.743	-1.714	0.000
H11	2.636	0.772	0.000
H12	2.970	-0.744	0.884
H13	2.970	-0.744	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3436	2.4803	3.7133	5.0080	1.0943	1.0920	2.1083	2.7140	4.0374	5.0564	5.6745	5.6745
C2	1.3436		1.4570	2.4785	3.8840	2.1287	2.1294	1.0970	2.1814	2.6969	4.1428	4.5192	4.5192
C3	2.4803	1.4570		1.3458	2.5277	2.7528	3.4726	2.1769	1.0977	2.1015	2.6868	3.2545	3.2545
C4	3.7133	2.4785	1.3458		1.4981	4.0938	4.6065	2.7028	2.1107	1.0980	2.1637	2.1592	2.1592
C5	5.0080	3.8840	2.5277	1.4981		5.1740	5.9812	4.2005	2.7600	2.2162	1.1011	1.1050	1.1050
H6	1.0943	2.1287	2.7528	4.0938	5.1740		1.8651	3.0936	2.5281	4.6552	4.9848	5.8835	5.8835
H7	1.0920	2.1294	3.4726	4.6065	5.9812	1.8651		2.4502	3.8021	4.7451	6.1084	6.6092	6.6092
H8	2.1083	1.0970	2.1769	2.7028	4.2005	3.0936	2.4502		3.1277	2.4550	4.7046	4.7226	4.7226
H9	2.7140	2.1814	1.0977	2.1107	2.7600	2.5281	3.8021	3.1277		3.0774	2.4568	3.5345	3.5345
H10	4.0374	2.6969	2.1015	1.0980	2.2162	4.6552	4.7451	2.4550	3.0774		3.1239	2.5840	2.5840
H11	5.0564	4.1428	2.6868	2.1637	1.1011	4.9848	6.1084	4.7046	2.4568	3.1239		1.7860	1.7860
H12	5.6745	4.5192	3.2545	2.1592	1.1050	5.8835	6.6092	4.7226	3.5345	2.5840	1.7860		1.7674
H13	5.6745	4.5192	3.2545	2.1592	1.1050	5.8835	6.6092	4.7226	3.5345	2.5840	1.7860	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.613	C1	C2	H8	119.163
C2	C1	H6	121.318	C2	C1	H7	121.582
C2	C3	C4	124.282	C2	C3	H9	116.567
C3	C2	H8	116.224	C3	C4	C5	125.363
C3	C4	H10	118.265	C4	C3	H9	119.151
C4	C5	H11	111.795	C4	C5	H12	111.195
C4	C5	H13	111.195	C5	C4	H10	116.372
H6	C1	H7	117.100	H11	C5	H12	108.108
H11	C5	H13	108.108	H12	C5	H13	106.208

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

using model chemistry: B3LYP/cc-pVDZ

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	0.018
2	C	-0.026
3	C	0.045
4	C	-0.084
5	C	0.032
6	H	0.005
7	H	0.014
8	H	-0.029
9	H	-0.037
10	H	-0.025
11	H	0.017
12	H	0.035
13	H	0.035

	x	y	z	Total
	0.613	-0.226	0.000	0.653
CHELPG
AIM
ESP

	x	y	z
x	14.452	-2.810	0.000
y	-2.810	8.783	0.000
z	0.000	0.000	4.333

<r²>	174.408
(<r²>)^1/2	13.206

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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