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	hartrees
Energy at 0K	-195.058975
Energy at 298.15K	-195.066392
HF Energy	-194.846939
Nuclear repulsion energy	153.278012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3113	16.30
2	A'	3194	3032	4.18
3	A'	3184	3022	49.20
4	A'	3175	3014	15.23
5	A'	3171	3010	0.93
6	A'	3153	2993	8.48
7	A'	3065	2909	34.88
8	A'	1748	1660	10.47
9	A'	1692	1606	3.32
10	A'	1542	1464	7.17
11	A'	1488	1413	1.96
12	A'	1460	1385	3.97
13	A'	1360	1291	2.42
14	A'	1345	1277	0.29
15	A'	1324	1257	2.30
16	A'	1233	1170	0.89
17	A'	1122	1065	0.36
18	A'	1008	957	8.49
19	A'	927	880	4.69
20	A'	486	461	0.01
21	A'	456	433	0.39
22	A'	198	188	1.59
23	A"	3119	2960	23.84
24	A"	1528	1451	6.05
25	A"	1087	1032	0.13
26	A"	1055	1001	36.53
27	A"	992	942	5.49
28	A"	918	872	38.53
29	A"	841	799	4.42
30	A"	649	616	1.21
31	A"	258	245	2.04
32	A"	210	200	0.03
33	A"	135	129	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.415	0.791	0.000
C2	-1.413	-0.102	0.000
C3	0.000	0.250	0.000
C4	1.000	-0.648	0.000
C5	2.459	-0.308	0.000
H6	-2.222	1.859	0.000
H7	-3.454	0.483	0.000
H8	-1.647	-1.166	0.000
H9	0.239	1.313	0.000
H10	0.748	-1.708	0.000
H11	2.616	0.774	0.000
H12	2.964	-0.725	0.879
H13	2.964	-0.725	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3420	2.4744	3.7052	4.9963	1.0860	1.0839	2.1016	2.7042	4.0307	5.0306	5.6565	5.6565
C2	1.3420		1.4560	2.4736	3.8775	2.1218	2.1233	1.0889	2.1750	2.6923	4.1228	4.5070	4.5070
C3	2.4744	1.4560		1.3438	2.5219	2.7434	3.4617	2.1716	1.0898	2.0961	2.6678	3.2415	3.2415
C4	3.7052	2.4736	1.3438		1.4982	4.0823	4.5951	2.6970	2.1036	1.0898	2.1520	2.1528	2.1528
C5	4.9963	3.8775	2.5219	1.4982		5.1586	5.9658	4.1946	2.7498	2.2106	1.0932	1.0961	1.0961
H6	1.0860	2.1218	2.7434	4.0823	5.1586		1.8475	3.0792	2.5202	4.6419	4.9580	5.8601	5.8601
H7	1.0839	2.1233	3.4617	4.5951	5.9658	1.8475		2.4460	3.7847	4.7389	6.0767	6.5890	6.5890
H8	2.1016	1.0889	2.1716	2.6970	4.1946	3.0792	2.4460		3.1145	2.4556	4.6831	4.7140	4.7140
H9	2.7042	2.1750	1.0898	2.1036	2.7498	2.5202	3.7847	3.1145		3.0640	2.4378	3.5149	3.5149
H10	4.0307	2.6923	2.0961	1.0898	2.2106	4.6419	4.7389	2.4556	3.0640		3.1059	2.5780	2.5780
H11	5.0306	4.1228	2.6678	2.1520	1.0932	4.9580	6.0767	4.6831	2.4378	3.1059		1.7723	1.7723
H12	5.6565	4.5070	3.2415	2.1528	1.0961	5.8601	6.5890	4.7140	3.5149	2.5780	1.7723		1.7588
H13	5.6565	4.5070	3.2415	2.1528	1.0961	5.8601	6.5890	4.7140	3.5149	2.5780	1.7723	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.298	C1	C2	H8	119.296
C2	C1	H6	121.476	C2	C1	H7	121.790
C2	C3	C4	124.092	C2	C3	H9	116.644
C3	C2	H8	116.406	C3	C4	C5	124.998
C3	C4	H10	118.554	C4	C3	H9	119.264
C4	C5	H11	111.327	C4	C5	H12	111.213
C4	C5	H13	111.213	C5	C4	H10	116.447
H6	C1	H7	116.734	H11	C5	H12	108.101
H11	C5	H13	108.101	H12	C5	H13	106.696

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

using model chemistry: B2PLYP/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	-0.384
2	C	-0.092
3	C	-0.134
4	C	-0.134
5	C	-0.502
6	H	0.154
7	H	0.158
8	H	0.150
9	H	0.145
10	H	0.148
11	H	0.163
12	H	0.165
13	H	0.165

	x	y	z
x	13.094	-2.620	0.000
y	-2.620	8.123	0.000
z	0.000	0.000	3.780

<r²>	173.411
(<r²>)^1/2	13.169

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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