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	hartrees
Energy at 0K	-193.132267
Energy at 298.15K	-193.139661
Nuclear repulsion energy	153.665424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3124	6.40
2	A	3086	3031	0.53
3	A	3077	3022	36.48
4	A	3072	3016	1.86
5	A	3059	3004	0.90
6	A	3053	2998	0.84
7	A	2965	2911	15.26
8	A	1701	1670	12.77
9	A	1656	1626	4.98
10	A	1487	1461	14.93
11	A	1443	1417	11.01
12	A	1398	1373	11.81
13	A	1324	1300	3.34
14	A	1306	1282	0.20
15	A	1288	1265	0.45
16	A	1213	1191	2.31
17	A	1110	1090	0.59
18	A	997	979	18.35
19	A	911	895	10.47
20	A	494	485	0.01
21	A	455	447	0.13
22	A	194	190	1.47
23	A	3020	2966	8.68
24	A	1476	1450	14.31
25	A	1056	1037	5.51
26	A	1019	1000	48.64
27	A	952	934	23.34
28	A	904	888	42.07
29	A	836	821	17.84
30	A	636	624	2.39
31	A	261	256	3.17
32	A	213	209	0.14
33	A	138	136	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	-2.391	0.814	0.000
C2	-1.401	-0.088	0.000
C3	0.000	0.246	0.000
C4	0.989	-0.660	0.000
C5	2.437	-0.329	0.000
H6	-2.174	1.889	0.000
H7	-3.445	0.522	0.000
H8	-1.642	-1.162	0.000
H9	0.254	1.318	0.000
H10	0.723	-1.729	0.000
H11	2.592	0.765	0.000
H12	2.946	-0.751	0.888
H13	2.946	-0.751	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3394	2.4576	3.6878	4.9614	1.0966	1.0934	2.1134	2.6923	4.0208	4.9837	5.6323	5.6323
C2	1.3394		1.4408	2.4580	3.8458	2.1230	2.1323	1.1002	2.1717	2.6844	4.0838	4.4863	4.4863
C3	2.4576	1.4408		1.3418	2.5038	2.7249	3.4556	2.1630	1.1010	2.1034	2.6436	3.2345	3.2345
C4	3.6878	2.4580	1.3418		1.4853	4.0627	4.5885	2.6781	2.1105	1.1008	2.1450	2.1509	2.1509
C5	4.9614	3.8458	2.5038	1.4853		5.1166	5.9426	4.1628	2.7345	2.2126	1.1042	1.1076	1.1076
H6	1.0966	2.1230	2.7249	4.0627	5.1166		1.8667	3.0971	2.4941	4.6351	4.8973	5.8287	5.8287
H7	1.0934	2.1323	3.4556	4.5885	5.9426	1.8667		2.4667	3.7831	4.7367	6.0419	6.5762	6.5762
H8	2.1134	1.1002	2.1630	2.6781	4.1628	3.0971	2.4667		3.1211	2.4321	4.6517	4.6907	4.6907
H9	2.6923	2.1717	1.1010	2.1105	2.7345	2.4941	3.7831	3.1211		3.0825	2.4032	3.5097	3.5097
H10	4.0208	2.6844	2.1034	1.1008	2.2126	4.6351	4.7367	2.4321	3.0825		3.1158	2.5851	2.5851
H11	4.9837	4.0838	2.6436	2.1450	1.1042	4.8973	6.0419	4.6517	2.4032	3.1158		1.7922	1.7922
H12	5.6323	4.4863	3.2345	2.1509	1.1076	5.8287	6.5762	4.6907	3.5097	2.5851	1.7922		1.7768
H13	5.6323	4.4863	3.2345	2.1509	1.1076	5.8287	6.5762	4.6907	3.5097	2.5851	1.7922	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.209	C1	C2	H8	119.744
C2	C1	H6	120.944	C2	C1	H7	122.114
C2	C3	C4	124.052	C2	C3	H9	116.750
C3	C2	H8	116.046	C3	C4	C5	124.579
C3	C4	H10	118.555	C4	C3	H9	119.198
C4	C5	H11	110.999	C4	C5	H12	111.261
C4	C5	H13	111.261	C5	C4	H10	116.866
H6	C1	H7	116.942	H11	C5	H12	108.245
H11	C5	H13	108.245	H12	C5	H13	106.657

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

using model chemistry: LSDA/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	-0.424
2	C	-0.202
3	C	-0.192
4	C	-0.178
5	C	-0.689
6	H	0.200
7	H	0.205
8	H	0.200
9	H	0.192
10	H	0.199
11	H	0.223
12	H	0.233
13	H	0.233

	x	y	z	Total
	0.652	-0.219	0.000	0.688
CHELPG
AIM
ESP

	x	y	z
x	13.403	-2.689	0.000
y	-2.689	7.975	0.000
z	0.000	0.000	3.250

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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