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	hartrees
Energy at 0K	-194.171762
Energy at 298.15K	-194.179244
Nuclear repulsion energy	153.268590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3124	13.64
2	A	3166	3043	19.17
3	A	3162	3040	26.51
4	A	3154	3031	2.82
5	A	3147	3025	2.02
6	A	3126	3005	5.57
7	A	3037	2919	25.29
8	A	1726	1659	10.72
9	A	1683	1618	5.06
10	A	1549	1488	11.53
11	A	1498	1440	5.39
12	A	1457	1401	5.57
13	A	1376	1322	2.60
14	A	1357	1304	0.51
15	A	1342	1290	0.56
16	A	1229	1181	2.03
17	A	1110	1067	3.27
18	A	1014	974	10.49
19	A	930	894	7.38
20	A	497	478	0.00
21	A	468	450	0.27
22	A	202	194	1.43
23	A	3086	2966	17.52
24	A	1540	1480	10.99
25	A	1099	1056	2.37
26	A	1058	1017	51.80
27	A	996	958	25.81
28	A	951	914	46.32
29	A	864	831	11.93
30	A	651	626	2.58
31	A	257	247	3.40
32	A	204	196	0.10
33	A	134	128	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	-2.414	0.783	0.000
C2	-1.413	-0.107	0.000
C3	0.000	0.249	0.000
C4	0.999	-0.647	0.000
C5	2.460	-0.297	0.000
H6	-2.220	1.853	0.000
H7	-3.454	0.475	0.000
H8	-1.642	-1.173	0.000
H9	0.235	1.313	0.000
H10	0.756	-1.711	0.000
H11	2.606	0.788	0.000
H12	2.963	-0.714	0.884
H13	2.963	-0.714	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3397	2.4723	3.7001	4.9923	1.0874	1.0852	2.1033	2.7010	4.0335	5.0200	5.6509	5.6509
C2	1.3397		1.4572	2.4714	3.8780	2.1203	2.1228	1.0899	2.1757	2.6975	4.1179	4.5055	4.5055
C3	2.4723	1.4572		1.3415	2.5200	2.7394	3.4618	2.1715	1.0903	2.1001	2.6616	3.2385	3.2385
C4	3.7001	2.4714	1.3415		1.5029	4.0759	4.5923	2.6920	2.1040	1.0907	2.1553	2.1551	2.1551
C5	4.9923	3.8780	2.5200	1.5029		5.1507	5.9648	4.1942	2.7470	2.2139	1.0955	1.0992	1.0992
H6	1.0874	2.1203	2.7394	4.0759	5.1507		1.8499	3.0813	2.5136	4.6434	4.9424	5.8513	5.8513
H7	1.0852	2.1228	3.4618	4.5923	5.9648	1.8499		2.4503	3.7831	4.7443	6.0686	6.5862	6.5862
H8	2.1033	1.0899	2.1715	2.6920	4.1942	3.0813	2.4503		3.1148	2.4573	4.6788	4.7110	4.7110
H9	2.7010	2.1757	1.0903	2.1040	2.7470	2.5136	3.7831	3.1148		3.0685	2.4288	3.5121	3.5121
H10	4.0335	2.6975	2.1001	1.0907	2.2139	4.6434	4.7443	2.4573	3.0685		3.1094	2.5776	2.5776
H11	5.0200	4.1179	2.6616	2.1553	1.0955	4.9424	6.0686	4.6788	2.4288	3.1094		1.7796	1.7796
H12	5.6509	4.5055	3.2385	2.1551	1.0992	5.8513	6.5862	4.7110	3.5121	2.5776	1.7796		1.7683
H13	5.6509	4.5055	3.2385	2.1551	1.0992	5.8513	6.5862	4.7110	3.5121	2.5776	1.7796	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.187	C1	C2	H8	119.577
C2	C1	H6	121.415	C2	C1	H7	121.839
C2	C3	C4	123.972	C2	C3	H9	116.576
C3	C2	H8	116.236	C3	C4	C5	124.642
C3	C4	H10	119.050	C4	C3	H9	119.453
C4	C5	H11	111.126	C4	C5	H12	110.881
C4	C5	H13	110.881	C5	C4	H10	116.308
H6	C1	H7	116.746	H11	C5	H12	108.361
H11	C5	H13	108.361	H12	C5	H13	107.090

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

using model chemistry: B3PW91/3-21G

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	-0.423
2	C	-0.218
3	C	-0.211
4	C	-0.192
5	C	-0.667
6	H	0.205
7	H	0.209
8	H	0.210
9	H	0.205
10	H	0.207
11	H	0.221
12	H	0.227
13	H	0.227

	x	y	z	Total
	0.553	-0.184	0.000	0.583
CHELPG
AIM
ESP

<r²>	173.038
(<r²>)^1/2	13.154

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

using model chemistry: B3PW91/3-21G

States and conformations

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