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	hartrees
Energy at 0K	-194.931498
Energy at 298.15K	-194.939034
HF Energy	-194.027024
Nuclear repulsion energy	156.683853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3119	9.73
2	A'	3231	3067	8.92
3	A'	3215	3052	20.53
4	A'	3198	3036	3.78
5	A'	3189	3028	6.03
6	A'	3177	3017	0.80
7	A'	3086	2930	19.86
8	A'	1731	1643	5.29
9	A'	1663	1579	2.36
10	A'	1515	1439	7.47
11	A'	1489	1413	12.44
12	A'	1429	1357	3.60
13	A'	1404	1333	1.21
14	A'	1327	1260	0.64
15	A'	1298	1233	1.39
16	A'	1199	1138	0.95
17	A'	1073	1019	0.04
18	A'	982	932	10.03
19	A'	912	866	2.22
20	A'	616	584	4.47
21	A'	388	368	3.38
22	A'	224	213	0.21
23	A"	3140	2981	11.52
24	A"	1509	1432	6.34
25	A"	1074	1019	2.55
26	A"	1054	1001	16.48
27	A"	1007	956	1.52
28	A"	950	902	40.43
29	A"	828	786	7.82
30	A"	659	625	26.58
31	A"	366	347	0.26
32	A"	149	141	0.03
33	A"	124	118	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	2.374	0.149	0.000
C2	1.087	-0.212	0.000
C3	0.000	0.740	0.000
C4	-1.308	0.451	0.000
C5	-1.926	-0.903	0.000
H6	2.655	1.190	0.000
H7	3.163	-0.582	0.000
H8	0.846	-1.262	0.000
H9	0.288	1.780	0.000
H10	-1.997	1.282	0.000
H11	-1.191	-1.697	0.000
H12	-2.562	-1.031	0.873
H13	-2.562	-1.031	-0.873

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3366	2.4463	3.6945	4.4270	1.0782	1.0758	2.0796	2.6477	4.5158	4.0148	5.1492	5.1492
C2	1.3366		1.4451	2.4856	3.0916	2.1036	2.1087	1.0769	2.1466	3.4275	2.7195	3.8400	3.8400
C3	2.4463	1.4451		1.3396	2.5314	2.6931	3.4283	2.1732	1.0795	2.0697	2.7125	3.2341	3.2341
C4	3.6945	2.4856	1.3396		1.4884	4.0316	4.5893	2.7527	2.0769	1.0792	2.1520	2.1287	2.1287
C5	4.4270	3.0916	2.5314	1.4884		5.0368	5.0997	2.7958	3.4786	2.1855	1.0828	1.0875	1.0875
H6	1.0782	2.1036	2.6931	4.0316	5.0368		1.8433	3.0470	2.4394	4.6535	4.8094	5.7367	5.7367
H7	1.0758	2.1087	3.4283	4.5893	5.0997	1.8433		2.4148	3.7209	5.4870	4.4949	5.8084	5.8084
H8	2.0796	1.0769	2.1732	2.7527	2.7958	3.0470	2.4148		3.0928	3.8154	2.0833	3.5255	3.5255
H9	2.6477	2.1466	1.0795	2.0769	3.4786	2.4394	3.7209	3.0928		2.3393	3.7789	4.0970	4.0970
H10	4.5158	3.4275	2.0697	1.0792	2.1855	4.6535	5.4870	3.8154	2.3393		3.0864	2.5358	2.5358
H11	4.0148	2.7195	2.7125	2.1520	1.0828	4.8094	4.4949	2.0833	3.7789	3.0864		1.7564	1.7564
H12	5.1492	3.8400	3.2341	2.1287	1.0875	5.7367	5.8084	3.5255	4.0970	2.5358	1.7564		1.7467
H13	5.1492	3.8400	3.2341	2.1287	1.0875	5.7367	5.8084	3.5255	4.0970	2.5358	1.7564	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.102	C1	C2	H8	118.616
C2	C1	H6	120.807	C2	C1	H7	121.509
C2	C3	C4	126.364	C2	C3	H9	115.726
C3	C2	H8	118.282	C3	C4	C5	126.968
C3	C4	H10	117.267	C4	C3	H9	117.911
C4	C5	H11	112.684	C4	C5	H12	110.491
C4	C5	H13	110.491	C5	C4	H10	115.765
H6	C1	H7	117.684	H11	C5	H12	108.053
H11	C5	H13	108.053	H12	C5	H13	106.852

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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