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	hartrees
Energy at 0K	-195.112323
Energy at 298.15K	-195.119775
HF Energy	-195.112323
Nuclear repulsion energy	155.922200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3114	19.09
2	A'	3177	3048	44.31
3	A'	3170	3042	10.37
4	A'	3153	3025	16.18
5	A'	3151	3024	4.38
6	A'	3138	3011	4.06
7	A'	3042	2919	30.78
8	A'	1743	1672	11.26
9	A'	1683	1615	3.42
10	A'	1505	1444	9.66
11	A'	1480	1420	16.73
12	A'	1427	1370	4.40
13	A'	1400	1343	1.54
14	A'	1328	1275	0.96
15	A'	1297	1245	1.92
16	A'	1200	1152	1.46
17	A'	1071	1028	0.01
18	A'	976	937	13.75
19	A'	907	870	2.63
20	A'	619	594	5.54
21	A'	390	374	4.42
22	A'	218	209	0.26
23	A"	3090	2965	21.97
24	A"	1496	1435	9.81
25	A"	1062	1019	1.29
26	A"	1039	997	15.73
27	A"	990	950	2.06
28	A"	924	886	55.34
29	A"	806	774	7.49
30	A"	644	618	34.53
31	A"	359	345	0.33
32	A"	144	138	0.00
33	A"	121	116	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.387	0.150	0.000
C2	1.100	-0.209	0.000
C3	0.000	0.737	0.000
C4	-1.309	0.448	0.000
C5	-1.946	-0.901	0.000
H6	2.686	1.195	0.000
H7	3.184	-0.585	0.000
H8	0.858	-1.269	0.000
H9	0.287	1.788	0.000
H10	-2.003	1.288	0.000
H11	-1.225	-1.719	0.000
H12	-2.591	-1.025	0.877
H13	-2.591	-1.025	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3360	2.4582	3.7081	4.4581	1.0870	1.0846	2.0862	2.6632	4.5352	4.0663	5.1893	5.1893
C2	1.3360		1.4505	2.4970	3.1232	2.1176	2.1182	1.0878	2.1554	3.4449	2.7721	3.8805	3.8805
C3	2.4582	1.4505		1.3404	2.5429	2.7244	3.4481	2.1816	1.0893	2.0774	2.7441	3.2537	3.2537
C4	3.7081	2.4970	1.3404		1.4916	4.0638	4.6108	2.7648	2.0835	1.0890	2.1689	2.1410	2.1410
C5	4.4581	3.1232	2.5429	1.4916		5.0833	5.1397	2.8274	3.4945	2.1888	1.0907	1.0958	1.0958
H6	1.0870	2.1176	2.7244	4.0638	5.0833		1.8489	3.0681	2.4707	4.6896	4.8765	5.7914	5.7914
H7	1.0846	2.1182	3.4481	4.6108	5.1397	1.8489		2.4252	3.7451	5.5153	4.5523	5.8581	5.8581
H8	2.0862	1.0878	2.1816	2.7648	2.8274	3.0681	2.4252		3.1095	3.8367	2.1302	3.5666	3.5666
H9	2.6632	2.1554	1.0893	2.0835	3.4945	2.4707	3.7451	3.1095		2.3441	3.8184	4.1188	4.1188
H10	4.5352	3.4449	2.0774	1.0890	2.1888	4.6896	5.5153	3.8367	2.3441		3.1056	2.5424	2.5424
H11	4.0663	2.7721	2.7441	2.1689	1.0907	4.8765	4.5523	2.1302	3.8184	3.1056		1.7655	1.7655
H12	5.1893	3.8805	3.2537	2.1410	1.0958	5.7914	5.8581	3.5666	4.1188	2.5424	1.7655		1.7538
H13	5.1893	3.8805	3.2537	2.1410	1.0958	5.7914	5.8581	3.5666	4.1188	2.5424	1.7655	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.763	C1	C2	H8	118.431
C2	C1	H6	121.502	C2	C1	H7	121.768
C2	C3	C4	126.896	C2	C3	H9	115.396
C3	C2	H8	117.805	C3	C4	C5	127.691
C3	C4	H10	117.171	C4	C3	H9	117.708
C4	C5	H11	113.349	C4	C5	H12	110.749
C4	C5	H13	110.749	C5	C4	H10	115.138
H6	C1	H7	116.731	H11	C5	H12	107.690
H11	C5	H13	107.690	H12	C5	H13	106.300

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.454
2	C	-0.197
3	C	-0.202
4	C	-0.194
5	C	-0.696
6	H	0.215
7	H	0.219
8	H	0.204
9	H	0.198
10	H	0.204
11	H	0.230
12	H	0.237
13	H	0.237

	x	y	z	Total
	-0.498	-0.219	0.000	0.544
CHELPG
AIM
ESP

	x	y	z
x	14.772	0.921	0.000
y	0.921	7.558	0.000
z	0.000	0.000	4.641

<r²>	155.591
(<r²>)^1/2	12.474

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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