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	hartrees
Energy at 0K	-193.976975
Energy at 298.15K	-193.984696
Nuclear repulsion energy	153.736476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3391	3079	18.26
2	A	3316	3011	20.08
3	A	3306	3002	21.54
4	A	3296	2993	21.43
5	A	3295	2992	3.35
6	A	3260	2960	15.26
7	A	3169	2877	52.13
8	A	1900	1725	17.41
9	A	1820	1652	7.10
10	A	1588	1442	7.01
11	A	1552	1410	3.69
12	A	1522	1382	7.49
13	A	1431	1300	2.40
14	A	1417	1286	0.17
15	A	1387	1259	3.02
16	A	1286	1167	1.44
17	A	1167	1060	0.24
18	A	1052	955	8.15
19	A	968	879	4.27
20	A	510	463	0.03
21	A	484	439	0.75
22	A	212	193	2.21
23	A	3226	2929	32.49
24	A	1576	1431	6.37
25	A	1161	1054	3.58
26	A	1135	1030	34.71
27	A	1081	982	18.87
28	A	1039	944	37.20
29	A	927	841	4.16
30	A	700	635	2.47
31	A	273	248	2.54
32	A	225	205	0.02
33	A	139	126	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-2.431	0.705	0.000
C2	-1.413	-0.145	0.000
C3	0.000	0.253	0.000
C4	1.012	-0.605	0.000
C5	2.465	-0.232	0.000
H6	-2.276	1.778	0.000
H7	-3.456	0.358	0.000
H8	-1.612	-1.212	0.000
H9	0.202	1.321	0.000
H10	0.792	-1.670	0.000
H11	2.600	0.851	0.000
H12	2.972	-0.640	0.879
H13	2.972	-0.640	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3266	2.4727	3.6844	4.9854	1.0842	1.0823	2.0849	2.7042	4.0039	5.0336	5.6369	5.6369
C2	1.3266		1.4678	2.4684	3.8790	2.1082	2.1045	1.0856	2.1807	2.6809	4.1347	4.4991	4.4991
C3	2.4727	1.4678		1.3277	2.5128	2.7396	3.4577	2.1787	1.0861	2.0804	2.6681	3.2255	3.2255
C4	3.6844	2.4684	1.3277		1.5003	4.0616	4.5712	2.6936	2.0897	1.0872	2.1545	2.1480	2.1480
C5	4.9854	3.8790	2.5128	1.5003		5.1500	5.9509	4.1936	2.7447	2.2064	1.0907	1.0937	1.0937
H6	1.0842	2.1082	2.7396	4.0616	5.1500		1.8465	3.0632	2.5201	4.6158	4.9640	5.8450	5.8450
H7	1.0823	2.1045	3.4577	4.5712	5.9509	1.8465		2.4221	3.7828	4.7076	6.0766	6.5642	6.5642
H8	2.0849	1.0856	2.1787	2.6936	4.1936	3.0632	2.4221		3.1154	2.4474	4.6903	4.7023	4.7023
H9	2.7042	2.1807	1.0861	2.0897	2.7447	2.5201	3.7828	3.1154		3.0485	2.4440	3.5057	3.5057
H10	4.0039	2.6809	2.0804	1.0872	2.2064	4.6158	4.7076	2.4474	3.0485		3.1021	2.5660	2.5660
H11	5.0336	4.1347	2.6681	2.1545	1.0907	4.9640	6.0766	4.6903	2.4440	3.1021		1.7701	1.7701
H12	5.6369	4.4991	3.2255	2.1480	1.0937	5.8450	6.5642	4.7023	3.5057	2.5660	1.7701		1.7582
H13	5.6369	4.4991	3.2255	2.1480	1.0937	5.8450	6.5642	4.7023	3.5057	2.5660	1.7701	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.392	C1	C2	H8	119.273
C2	C1	H6	121.636	C2	C1	H7	121.439
C2	C3	C4	123.931	C2	C3	H9	116.479
C3	C2	H8	116.336	C3	C4	C5	125.266
C3	C4	H10	118.628	C4	C3	H9	119.590
C4	C5	H11	111.529	C4	C5	H12	110.823
C4	C5	H13	110.823	C5	C4	H10	116.106
H6	C1	H7	116.925	H11	C5	H12	108.257
H11	C5	H13	108.257	H12	C5	H13	106.989

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

using model chemistry: HF/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	CHELPG
1	C	-0.023	-0.400
2	C	-0.084	0.011
3	C	-0.017	-0.166
4	C	-0.142	-0.169
5	C	0.025	0.049
6	H	0.035	0.157
7	H	0.044	0.148
8	H	0.017	0.083
9	H	0.011	0.141
10	H	0.017	0.123
11	H	0.030	0.004
12	H	0.044	0.010
13	H	0.044	0.010

	x	y	z	Total
	0.540	-0.201	0.000	0.576
CHELPG
AIM
ESP

	x	y	z
x	13.514	-2.927	0.000
y	-2.927	8.424	0.000
z	0.000	0.000	4.262

<r²>	172.996
(<r²>)^1/2	13.153

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

using model chemistry: HF/cc-pVDZ

States and conformations

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