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	hartrees
Energy at 0K	-195.042038
Energy at 298.15K	-195.049333
Nuclear repulsion energy	152.261136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3159	11.55
2	A	3078	3060	3.58
3	A	3071	3054	57.68
4	A	3067	3049	4.50
5	A	3059	3041	1.22
6	A	3050	3032	2.18
7	A	2950	2933	35.20
8	A	1677	1667	18.16
9	A	1626	1617	4.41
10	A	1410	1402	7.33
11	A	1384	1376	8.40
12	A	1340	1332	1.84
13	A	1278	1270	3.57
14	A	1266	1258	0.15
15	A	1232	1225	2.29
16	A	1178	1171	1.14
17	A	1086	1080	0.55
18	A	955	950	12.39
19	A	879	874	9.06
20	A	473	470	0.00
21	A	438	435	0.31
22	A	190	189	1.74
23	A	3006	2988	14.81
24	A	1395	1387	6.74
25	A	1011	1005	30.04
26	A	1005	1000	0.81
27	A	942	937	5.14
28	A	871	866	28.22
29	A	814	810	6.57
30	A	628	625	0.96
31	A	258	257	1.75
32	A	210	208	0.04
33	A	137	136	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	-2.420	0.826	0.000
C2	-1.416	-0.080	0.000
C3	0.000	0.253	0.000
C4	1.001	-0.662	0.000
C5	2.464	-0.345	0.000
H6	-2.212	1.908	0.000
H7	-3.475	0.517	0.000
H8	-1.664	-1.157	0.000
H9	0.258	1.328	0.000
H10	0.726	-1.733	0.000
H11	2.650	0.747	0.000
H12	2.972	-0.782	0.888
H13	2.972	-0.782	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3531	2.4872	3.7307	5.0224	1.1018	1.0991	2.1223	2.7244	4.0560	5.0713	5.6965	5.6965
C2	1.3531		1.4542	2.4855	3.8883	2.1421	2.1440	1.1049	2.1869	2.7056	4.1493	4.5311	4.5311
C3	2.4872	1.4542		1.3559	2.5352	2.7631	3.4849	2.1807	1.1057	2.1146	2.6961	3.2698	3.2698
C4	3.7307	2.4855	1.3559		1.4966	4.1146	4.6283	2.7104	2.1242	1.1059	2.1692	2.1650	2.1650
C5	5.0224	3.8883	2.5352	1.4966		5.1907	6.0007	4.2066	2.7689	2.2235	1.1080	1.1122	1.1122
H6	1.1018	2.1421	2.7631	4.1146	5.1907		1.8789	3.1137	2.5372	4.6793	4.9996	5.9079	5.9079
H7	1.0991	2.1440	3.4849	4.6283	6.0007	1.8789		2.4658	3.8196	4.7657	6.1296	6.6360	6.6360
H8	2.1223	1.1049	2.1807	2.7104	4.2066	3.1137	2.4658		3.1412	2.4588	4.7157	4.7349	4.7349
H9	2.7244	2.1869	1.1057	2.1242	2.7689	2.5372	3.8196	3.1412		3.0969	2.4624	3.5509	3.5509
H10	4.0560	2.7056	2.1146	1.1059	2.2235	4.6793	4.7657	2.4588	3.0969		3.1389	2.5950	2.5950
H11	5.0713	4.1493	2.6961	2.1692	1.1080	4.9996	6.1296	4.7157	2.4624	3.1389		1.7971	1.7971
H12	5.6965	4.5311	3.2698	2.1650	1.1122	5.9079	6.6360	4.7349	3.5509	2.5950	1.7971		1.7750
H13	5.6965	4.5311	3.2698	2.1650	1.1122	5.9079	6.6360	4.7349	3.5509	2.5950	1.7971	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.707	C1	C2	H8	119.068
C2	C1	H6	121.184	C2	C1	H7	121.587
C2	C3	C4	124.342	C2	C3	H9	116.707
C3	C2	H8	116.225	C3	C4	C5	125.366
C3	C4	H10	118.049	C4	C3	H9	118.951
C4	C5	H11	111.918	C4	C5	H12	111.316
C4	C5	H13	111.316	C5	C4	H10	116.584
H6	C1	H7	117.229	H11	C5	H12	108.078
H11	C5	H13	108.078	H12	C5	H13	105.872

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

using model chemistry: PBEPBE/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	-0.007
2	C	-0.035
3	C	0.035
4	C	-0.094
5	C	-0.013
6	H	0.016
7	H	0.025
8	H	-0.019
9	H	-0.026
10	H	-0.013
11	H	0.031
12	H	0.050
13	H	0.050

	x	y	z	Total
	0.675	-0.238	0.000	0.716
CHELPG
AIM
ESP

	x	y	z
x	15.097	-2.858	0.000
y	-2.858	8.999	0.000
z	0.000	0.000	4.406

<r²>	175.344
(<r²>)^1/2	13.242

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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