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	hartrees
Energy at 0K	-195.255882
Energy at 298.15K	-195.263222
HF Energy	-195.255882
Nuclear repulsion energy	153.329292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3129	18.13
2	A'	3085	3042	5.59
3	A'	3079	3036	70.59
4	A'	3072	3029	4.17
5	A'	3064	3021	0.93
6	A'	3046	3003	9.92
7	A'	2957	2916	43.04
8	A'	1669	1645	18.01
9	A'	1624	1602	7.22
10	A'	1461	1441	9.08
11	A'	1426	1406	4.96
12	A'	1381	1362	2.22
13	A'	1311	1293	3.71
14	A'	1294	1276	1.09
15	A'	1276	1258	2.04
16	A'	1190	1173	1.10
17	A'	1080	1065	0.01
18	A'	974	960	10.58
19	A'	893	880	8.12
20	A'	478	471	0.01
21	A'	449	443	0.43
22	A'	193	191	1.80
23	A"	2999	2957	23.04
24	A"	1446	1426	5.80
25	A"	1036	1022	0.15
26	A"	1020	1006	40.12
27	A"	954	940	8.36
28	A"	887	875	33.26
29	A"	824	812	6.88
30	A"	632	624	1.92
31	A"	254	251	1.69
32	A"	201	198	0.19
33	A"	132	130	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-2.408	0.813	0.000
C2	-1.410	-0.086	0.000
C3	0.000	0.249	0.000
C4	0.995	-0.656	0.000
C5	2.454	-0.331	0.000
H6	-2.206	1.881	0.000
H7	-3.450	0.508	0.000
H8	-1.653	-1.150	0.000
H9	0.250	1.311	0.000
H10	0.732	-1.715	0.000
H11	2.626	0.750	0.000
H12	2.956	-0.758	0.879
H13	2.956	-0.758	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3429	2.4732	3.7063	4.9951	1.0879	1.0854	2.1022	2.7045	4.0312	5.0347	5.6579	5.6579
C2	1.3429		1.4493	2.4717	3.8724	2.1222	2.1246	1.0910	2.1700	2.6914	4.1220	4.5041	4.5041
C3	2.4732	1.4493		1.3446	2.5220	2.7442	3.4597	2.1654	1.0917	2.0958	2.6736	3.2440	3.2440
C4	3.7063	2.4717	1.3446		1.4951	4.0842	4.5948	2.6942	2.1033	1.0915	2.1532	2.1513	2.1513
C5	4.9951	3.8724	2.5220	1.4951		5.1585	5.9637	4.1887	2.7488	2.2094	1.0942	1.0984	1.0984
H6	1.0879	2.1222	2.7442	4.0842	5.1585		1.8531	3.0809	2.5210	4.6439	4.9626	5.8636	5.8636
H7	1.0854	2.1246	3.4597	4.5948	5.9637	1.8531		2.4446	3.7861	4.7365	6.0810	6.5887	6.5887
H8	2.1022	1.0910	2.1654	2.6942	4.1887	3.0809	2.4446		3.1111	2.4519	4.6822	4.7087	4.7087
H9	2.7045	2.1700	1.0917	2.1033	2.7488	2.5210	3.7861	3.1111		3.0645	2.4416	3.5181	3.5181
H10	4.0312	2.6914	2.0958	1.0915	2.2094	4.6439	4.7365	2.4519	3.0645		3.1084	2.5753	2.5753
H11	5.0347	4.1220	2.6736	2.1532	1.0942	4.9626	6.0810	4.6822	2.4416	3.1084		1.7763	1.7763
H12	5.6579	4.5041	3.2440	2.1513	1.0984	5.8636	6.5887	4.7087	3.5181	2.5753	1.7763		1.7577
H13	5.6579	4.5041	3.2440	2.1513	1.0984	5.8636	6.5887	4.7087	3.5181	2.5753	1.7763	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.575	C1	C2	H8	119.549
C2	C1	H6	121.561	C2	C1	H7	121.749
C2	C3	C4	124.226	C2	C3	H9	116.175
C3	C2	H8	115.875	C3	C4	C5	125.210
C3	C4	H10	118.723	C4	C3	H9	119.599
C4	C5	H11	111.437	C4	C5	H12	111.027
C4	C5	H13	111.027	C5	C4	H10	116.067
H6	C1	H7	116.690	H11	C5	H12	108.274
H11	C5	H13	108.274	H12	C5	H13	106.620

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

using model chemistry: B97D3/cc-pVTZ

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	-0.265
2	C	-0.044
3	C	-0.076
4	C	-0.097
5	C	-0.241
6	H	0.093
7	H	0.099
8	H	0.093
9	H	0.085
10	H	0.089
11	H	0.084
12	H	0.089
13	H	0.089

	x	y	z	Total
	0.657	-0.225	0.000	0.694
CHELPG
AIM
ESP

	x	y	z
x	15.569	-2.870	0.000
y	-2.870	9.305	0.000
z	0.000	0.000	5.608

<r²>	173.584
(<r²>)^1/2	13.175

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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