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	hartrees
Energy at 0K	-195.207574
Energy at 298.15K	-195.215009
Nuclear repulsion energy	153.428050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3136	11.38
2	A	3167	3044	11.66
3	A	3159	3036	46.09
4	A	3156	3033	5.56
5	A	3151	3029	1.25
6	A	3139	3017	2.29
7	A	3037	2920	34.20
8	A	1754	1686	18.02
9	A	1694	1628	4.44
10	A	1458	1401	7.96
11	A	1427	1371	7.15
12	A	1387	1333	2.44
13	A	1323	1272	3.07
14	A	1308	1257	0.16
15	A	1272	1222	2.48
16	A	1209	1162	1.26
17	A	1117	1074	0.30
18	A	982	944	11.84
19	A	905	870	7.41
20	A	485	466	0.01
21	A	448	430	0.34
22	A	197	189	1.87
23	A	3100	2979	15.62
24	A	1442	1386	6.95
25	A	1046	1006	19.29
26	A	1043	1003	12.91
27	A	982	944	7.50
28	A	919	884	30.25
29	A	845	813	5.98
30	A	648	623	1.31
31	A	263	253	1.96
32	A	217	208	0.03
33	A	139	134	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	-2.411	0.789	0.000
C2	-1.408	-0.099	0.000
C3	0.000	0.252	0.000
C4	1.000	-0.643	0.000
C5	2.451	-0.312	0.000
H6	-2.214	1.863	0.000
H7	-3.454	0.473	0.000
H8	-1.641	-1.169	0.000
H9	0.241	1.321	0.000
H10	0.739	-1.708	0.000
H11	2.621	0.773	0.000
H12	2.957	-0.738	0.881
H13	2.957	-0.738	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3393	2.4697	3.6986	4.9851	1.0923	1.0899	2.1035	2.7043	4.0192	5.0313	5.6499	5.6499
C2	1.3393		1.4511	2.4683	3.8653	2.1216	2.1242	1.0949	2.1760	2.6829	4.1220	4.4989	4.4989
C3	2.4697	1.4511		1.3417	2.5154	2.7384	3.4608	2.1708	1.0957	2.0945	2.6720	3.2406	3.2406
C4	3.6986	2.4683	1.3417		1.4892	4.0755	4.5910	2.6927	2.1054	1.0961	2.1527	2.1489	2.1489
C5	4.9851	3.8653	2.5154	1.4892		5.1476	5.9571	4.1815	2.7481	2.2093	1.0981	1.1017	1.1017
H6	1.0923	2.1216	2.7384	4.0755	5.1476		1.8629	3.0859	2.5141	4.6341	4.9561	5.8553	5.8553
H7	1.0899	2.1242	3.4608	4.5910	5.9571	1.8629		2.4455	3.7906	4.7260	6.0818	6.5835	6.5835
H8	2.1035	1.0949	2.1708	2.6927	4.1815	3.0859	2.4455		3.1210	2.4406	4.6836	4.7020	4.7020
H9	2.7043	2.1760	1.0957	2.1054	2.7481	2.5141	3.7906	3.1210		3.0693	2.4420	3.5204	3.5204
H10	4.0192	2.6829	2.0945	1.0961	2.2093	4.6341	4.7260	2.4406	3.0693		3.1138	2.5764	2.5764
H11	5.0313	4.1220	2.6720	2.1527	1.0981	4.9561	6.0818	4.6836	2.4420	3.1138		1.7812	1.7812
H12	5.6499	4.4989	3.2406	2.1489	1.1017	5.8553	6.5835	4.7020	3.5204	2.5764	1.7812		1.7624
H13	5.6499	4.4989	3.2406	2.1489	1.1017	5.8553	6.5835	4.7020	3.5204	2.5764	1.7812	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.471	C1	C2	H8	119.232
C2	C1	H6	121.164	C2	C1	H7	121.617
C2	C3	C4	124.160	C2	C3	H9	116.695
C3	C2	H8	116.297	C3	C4	C5	125.300
C3	C4	H10	118.095	C4	C3	H9	119.145
C4	C5	H11	111.724	C4	C5	H12	111.195
C4	C5	H13	111.195	C5	C4	H10	116.605
H6	C1	H7	117.219	H11	C5	H12	108.137
H11	C5	H13	108.137	H12	C5	H13	106.226

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

using model chemistry: B1B95/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	-0.001
2	C	-0.050
3	C	0.024
4	C	-0.111
5	C	0.007
6	H	0.018
7	H	0.027
8	H	-0.012
9	H	-0.019
10	H	-0.008
11	H	0.028
12	H	0.047
13	H	0.047

	x	y	z	Total
	0.625	-0.220	0.000	0.663
CHELPG
AIM
ESP

	x	y	z
x	14.292	-2.749	0.000
y	-2.749	8.698	0.000
z	0.000	0.000	4.325

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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