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	hartrees
Energy at 0K	-195.235939
Energy at 298.15K	-195.243335
Nuclear repulsion energy	153.342253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3118	15.85
2	A	3173	3036	4.55
3	A	3163	3026	56.54
4	A	3156	3019	11.62
5	A	3152	3015	0.95
6	A	3133	2998	6.75
7	A	3038	2907	37.24
8	A	1749	1673	14.49
9	A	1696	1622	4.11
10	A	1515	1449	8.86
11	A	1469	1406	3.72
12	A	1434	1372	3.21
13	A	1347	1288	2.50
14	A	1331	1274	0.29
15	A	1305	1249	2.30
16	A	1224	1171	1.17
17	A	1117	1068	0.08
18	A	998	954	11.14
19	A	917	878	6.50
20	A	484	463	0.00
21	A	451	431	0.39
22	A	195	186	1.72
23	A	3092	2958	21.81
24	A	1501	1436	7.52
25	A	1069	1023	0.07
26	A	1052	1007	38.12
27	A	987	944	7.69
28	A	919	879	41.14
29	A	845	809	7.04
30	A	646	618	1.27
31	A	260	248	2.16
32	A	211	202	0.06
33	A	137	131	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	-2.413	0.793	0.000
C2	-1.411	-0.097	0.000
C3	0.000	0.251	0.000
C4	0.999	-0.646	0.000
C5	2.456	-0.314	0.000
H6	-2.222	1.864	0.000
H7	-3.454	0.483	0.000
H8	-1.646	-1.163	0.000
H9	0.241	1.315	0.000
H10	0.744	-1.708	0.000
H11	2.624	0.768	0.000
H12	2.961	-0.737	0.880
H13	2.961	-0.737	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3404	2.4729	3.7030	4.9934	1.0882	1.0861	2.1007	2.7045	4.0279	5.0368	5.6559	5.6559
C2	1.3404		1.4530	2.4715	3.8731	2.1228	2.1237	1.0910	2.1733	2.6906	4.1263	4.5047	4.5047
C3	2.4729	1.4530		1.3428	2.5205	2.7461	3.4614	2.1694	1.0916	2.0956	2.6744	3.2427	3.2427
C4	3.7030	2.4715	1.3428		1.4946	4.0840	4.5936	2.6947	2.1034	1.0918	2.1541	2.1519	2.1519
C5	4.9934	3.8731	2.5205	1.4946		5.1607	5.9634	4.1888	2.7505	2.2075	1.0950	1.0987	1.0987
H6	1.0882	2.1228	2.7461	4.0840	5.1607		1.8508	3.0814	2.5231	4.6435	4.9684	5.8652	5.8652
H7	1.0861	2.1237	3.4614	4.5936	5.9634	1.8508		2.4447	3.7870	4.7354	6.0842	6.5883	6.5883
H8	2.1007	1.0910	2.1694	2.6947	4.1888	3.0814	2.4447		3.1145	2.4516	4.6858	4.7090	4.7090
H9	2.7045	2.1733	1.0916	2.1034	2.7505	2.5231	3.7870	3.1145		3.0653	2.4453	3.5192	3.5192
H10	4.0279	2.6906	2.0956	1.0918	2.2075	4.6435	4.7354	2.4516	3.0653		3.1085	2.5748	2.5748
H11	5.0368	4.1263	2.6744	2.1541	1.0950	4.9684	6.0842	4.6858	2.4453	3.1085		1.7752	1.7752
H12	5.6559	4.5047	3.2427	2.1519	1.0987	5.8652	6.5883	4.7090	3.5192	2.5748	1.7752		1.7597
H13	5.6559	4.5047	3.2427	2.1519	1.0987	5.8652	6.5883	4.7090	3.5192	2.5748	1.7752	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.521	C1	C2	H8	119.182
C2	C1	H6	121.524	C2	C1	H7	121.788
C2	C3	C4	124.217	C2	C3	H9	116.599
C3	C2	H8	116.297	C3	C4	C5	125.238
C3	C4	H10	118.439	C4	C3	H9	119.184
C4	C5	H11	111.645	C4	C5	H12	111.236
C4	C5	H13	111.236	C5	C4	H10	116.324
H6	C1	H7	116.689	H11	C5	H12	108.041
H11	C5	H13	108.041	H12	C5	H13	106.421

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.408	-0.400
2	C	-0.093	-0.074
3	C	-0.132	-0.240
4	C	-0.136	-0.017
5	C	-0.559	-0.296
6	H	0.163	0.167
7	H	0.166	0.164
8	H	0.154	0.130
9	H	0.148	0.178
10	H	0.154	0.099
11	H	0.179	0.091
12	H	0.182	0.099
13	H	0.182	0.099

	x	y	z	Total
	0.560	-0.208	0.000	0.597
CHELPG
AIM
ESP	0.567	-0.180	0.000	0.595

<r²>	173.008
(<r²>)^1/2	13.153

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

using model chemistry: B3PW91/6-31G*

States and conformations

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