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	hartrees
Energy at 0K	-193.324784
Energy at 298.15K	-193.332196
HF Energy	-192.876693
Nuclear repulsion energy	154.504093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3100	16.19
2	A'	3192	3037	25.23
3	A'	3180	3025	16.55
4	A'	3168	3014	3.48
5	A'	3165	3010	9.03
6	A'	3143	2990	2.68
7	A'	3078	2928	15.97
8	A'	1697	1614	1.68
9	A'	1650	1570	1.36
10	A'	1591	1514	5.82
11	A'	1533	1458	5.14
12	A'	1493	1420	7.14
13	A'	1460	1389	0.82
14	A'	1383	1316	0.40
15	A'	1344	1279	0.83
16	A'	1216	1157	3.06
17	A'	1109	1055	0.54
18	A'	972	925	7.07
19	A'	882	839	1.02
20	A'	634	603	4.70
21	A'	404	384	2.57
22	A'	233	222	0.14
23	A"	3131	2978	18.02
24	A"	1589	1512	6.66
25	A"	1126	1071	0.18
26	A"	1034	984	20.55
27	A"	990	942	4.42
28	A"	942	896	45.22
29	A"	802	763	12.22
30	A"	636	605	33.67
31	A"	351	334	0.28
32	A"	116	110	0.02
33	A"	97	93	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	2.407	0.142	0.000
C2	1.108	-0.222	0.000
C3	0.000	0.750	0.000
C4	-1.322	0.467	0.000
C5	-1.965	-0.910	0.000
H6	2.706	1.188	0.000
H7	3.209	-0.590	0.000
H8	0.857	-1.281	0.000
H9	0.302	1.799	0.000
H10	-2.024	1.301	0.000
H11	-1.218	-1.709	0.000
H12	-2.600	-1.035	0.886
H13	-2.600	-1.035	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3493	2.4832	3.7438	4.4974	1.0879	1.0855	2.1043	2.6799	4.5806	4.0704	5.2200	5.2200
C2	1.3493		1.4743	2.5262	3.1494	2.1310	2.1329	1.0884	2.1764	3.4828	2.7606	3.8985	3.8985
C3	2.4832	1.4743		1.3521	2.5729	2.7410	3.4777	2.2049	1.0915	2.0976	2.7442	3.2764	3.2764
C4	3.7438	2.5262	1.3521		1.5206	4.0919	4.6529	2.7941	2.1002	1.0896	2.1787	2.1626	2.1626
C5	4.4974	3.1494	2.5729	1.5206		5.1207	5.1841	2.8466	3.5329	2.2120	1.0934	1.0971	1.0971
H6	1.0879	2.1310	2.7410	4.0919	5.1207		1.8480	3.0845	2.4806	4.7312	4.8772	5.8209	5.8209
H7	1.0855	2.1329	3.4777	4.6529	5.1841	1.8480		2.4512	3.7633	5.5643	4.5662	5.8934	5.8934
H8	2.1043	1.0884	2.2049	2.7941	2.8466	3.0845	2.4512		3.1302	3.8689	2.1188	3.5777	3.5777
H9	2.6799	2.1764	1.0915	2.1002	3.5329	2.4806	3.7633	3.1302		2.3786	3.8231	4.1523	4.1523
H10	4.5806	3.4828	2.0976	1.0896	2.2120	4.7312	5.5643	3.8689	2.3786		3.1156	2.5639	2.5639
H11	4.0704	2.7606	2.7442	2.1787	1.0934	4.8772	4.5662	2.1188	3.8231	3.1156		1.7745	1.7745
H12	5.2200	3.8985	3.2764	2.1626	1.0971	5.8209	5.8934	3.5777	4.1523	2.5639	1.7745		1.7714
H13	5.2200	3.8985	3.2764	2.1626	1.0971	5.8209	5.8934	3.5777	4.1523	2.5639	1.7745	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.083	C1	C2	H8	118.974
C2	C1	H6	121.565	C2	C1	H7	121.954
C2	C3	C4	126.654	C2	C3	H9	115.225
C3	C2	H8	117.942	C3	C4	C5	127.093
C3	C4	H10	118.034	C4	C3	H9	118.121
C4	C5	H11	111.878	C4	C5	H12	110.365
C4	C5	H13	110.365	C5	C4	H10	114.873
H6	C1	H7	116.482	H11	C5	H12	108.213
H11	C5	H13	108.213	H12	C5	H13	107.675

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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