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	hartrees
Energy at 0K	-193.380417
Energy at 298.15K	-193.387784
HF Energy	-192.875732
Nuclear repulsion energy	154.067779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3073	19.84
2	A'	3142	3020	18.62
3	A'	3128	3006	24.46
4	A'	3115	2994	6.92
5	A'	3107	2986	9.22
6	A'	3094	2974	1.98
7	A'	3021	2904	20.08
8	A'	1698	1632	1.83
9	A'	1648	1584	1.44
10	A'	1571	1510	5.16
11	A'	1516	1457	4.98
12	A'	1478	1421	6.61
13	A'	1448	1391	0.82
14	A'	1369	1316	0.36
15	A'	1328	1277	0.67
16	A'	1202	1155	2.49
17	A'	1098	1055	0.42
18	A'	956	919	5.80
19	A'	868	834	0.67
20	A'	627	603	4.13
21	A'	401	385	2.18
22	A'	232	223	0.11
23	A"	3065	2946	21.37
24	A"	1568	1507	6.13
25	A"	1111	1068	0.18
26	A"	1016	977	15.24
27	A"	981	943	4.59
28	A"	936	899	44.23
29	A"	790	759	12.10
30	A"	627	603	30.73
31	A"	349	335	0.29
32	A"	115	111	0.02
33	A"	95	92	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	2.413	0.137	0.000
C2	1.112	-0.226	0.000
C3	0.000	0.753	0.000
C4	-1.323	0.473	0.000
C5	-1.973	-0.909	0.000
H6	2.716	1.186	0.000
H7	3.218	-0.597	0.000
H8	0.856	-1.287	0.000
H9	0.308	1.804	0.000
H10	-2.027	1.308	0.000
H11	-1.227	-1.714	0.000
H12	-2.611	-1.031	0.889
H13	-2.611	-1.031	-0.889

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3504	2.4904	3.7508	4.5087	1.0917	1.0893	2.1102	2.6851	4.5923	4.0835	5.2338	5.2338
C2	1.3504		1.4821	2.5334	3.1597	2.1366	2.1379	1.0916	2.1836	3.4947	2.7723	3.9114	3.9114
C3	2.4904	1.4821		1.3522	2.5798	2.7500	3.4896	2.2127	1.0946	2.1021	2.7554	3.2848	3.2848
C4	3.7508	2.5334	1.3522		1.5272	4.1011	4.6649	2.8008	2.1047	1.0931	2.1888	2.1704	2.1704
C5	4.5087	3.1597	2.5798	1.5272		5.1353	5.1999	2.8538	3.5440	2.2183	1.0971	1.1012	1.1012
H6	1.0917	2.1366	2.7500	4.1011	5.1353		1.8522	3.0944	2.4861	4.7448	4.8943	5.8375	5.8375
H7	1.0893	2.1379	3.4896	4.6649	5.1999	1.8522		2.4606	3.7726	5.5806	4.5829	5.9119	5.9119
H8	2.1102	1.0916	2.2127	2.8008	2.8538	3.0944	2.4606		3.1392	3.8796	2.1262	3.5881	3.5881
H9	2.6851	2.1836	1.0946	2.1047	3.5440	2.4861	3.7726	3.1392		2.3871	3.8378	4.1645	4.1645
H10	4.5923	3.4947	2.1021	1.0931	2.2183	4.7448	5.5806	3.8796	2.3871		3.1265	2.5697	2.5697
H11	4.0835	2.7723	2.7554	2.1888	1.0971	4.8943	4.5829	2.1262	3.8378	3.1265		1.7810	1.7810
H12	5.2338	3.9114	3.2848	2.1704	1.1012	5.8375	5.9119	3.5881	4.1645	2.5697	1.7810		1.7785
H13	5.2338	3.9114	3.2848	2.1704	1.1012	5.8375	5.9119	3.5881	4.1645	2.5697	1.7810	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.028	C1	C2	H8	119.189
C2	C1	H6	121.712	C2	C1	H7	122.027
C2	C3	C4	126.662	C2	C3	H9	115.043
C3	C2	H8	117.784	C3	C4	C5	127.157
C3	C4	H10	118.169	C4	C3	H9	118.295
C4	C5	H11	111.991	C4	C5	H12	110.281
C4	C5	H13	110.281	C5	C4	H10	114.674
H6	C1	H7	116.262	H11	C5	H12	108.223
H11	C5	H13	108.223	H12	C5	H13	107.709

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

using model chemistry: QCISD/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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All results from a given calculation for C5H8 (1,3-Pentadiene, (Z)-)

using model chemistry: QCISD/3-21G*

States and conformations

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