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	hartrees
Energy at 0K	-194.798099
Energy at 298.15K	-194.805588
HF Energy	-193.979706
Nuclear repulsion energy	156.157965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3121	6.75
2	A'	3249	3053	15.18
3	A'	3233	3039	14.24
4	A'	3224	3030	3.13
5	A'	3219	3025	2.61
6	A'	3205	3013	0.15
7	A'	3110	2923	14.58
8	A'	1733	1629	4.15
9	A'	1663	1563	0.98
10	A'	1531	1439	7.04
11	A'	1489	1399	10.54
12	A'	1441	1354	3.98
13	A'	1406	1322	0.77
14	A'	1333	1253	0.80
15	A'	1305	1227	0.92
16	A'	1204	1132	1.30
17	A'	1074	1009	0.02
18	A'	986	927	9.99
19	A'	911	856	1.35
20	A'	616	579	4.79
21	A'	387	364	3.32
22	A'	225	211	0.26
23	A"	3181	2990	9.69
24	A"	1525	1434	5.62
25	A"	1075	1011	1.47
26	A"	1055	992	11.35
27	A"	1002	942	1.68
28	A"	938	882	34.16
29	A"	819	770	5.93
30	A"	654	615	21.74
31	A"	364	342	0.10
32	A"	143	134	0.00
33	A"	119	112	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	2.382	0.159	0.000
C2	1.096	-0.212	0.000
C3	0.000	0.736	0.000
C4	-1.310	0.447	0.000
C5	-1.939	-0.906	0.000
H6	2.663	1.204	0.000
H7	3.183	-0.566	0.000
H8	0.859	-1.269	0.000
H9	0.289	1.782	0.000
H10	-2.003	1.282	0.000
H11	-1.209	-1.711	0.000
H12	-2.578	-1.032	0.875
H13	-2.578	-1.032	-0.875

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3385	2.4510	3.7038	4.4503	1.0822	1.0800	2.0871	2.6488	4.5267	4.0491	5.1753	5.1753
C2	1.3385		1.4487	2.4950	3.1132	2.1120	2.1165	1.0829	2.1509	3.4403	2.7500	3.8645	3.8645
C3	2.4510	1.4487		1.3417	2.5406	2.7040	3.4386	2.1807	1.0854	2.0762	2.7294	3.2456	3.2456
C4	3.7038	2.4950	1.3417		1.4923	4.0450	4.6059	2.7664	2.0828	1.0848	2.1610	2.1353	2.1353
C5	4.4503	3.1132	2.5406	1.4923		5.0627	5.1327	2.8217	3.4911	2.1895	1.0865	1.0910	1.0910
H6	1.0822	2.1120	2.7040	4.0450	5.0627		1.8447	3.0605	2.4437	4.6667	4.8470	5.7646	5.7646
H7	1.0800	2.1165	3.4386	4.6059	5.1327	1.8447		2.4270	3.7266	5.5051	4.5386	5.8450	5.8450
H8	2.0871	1.0829	2.1807	2.7664	2.8217	3.0605	2.4270		3.1034	3.8341	2.1155	3.5548	3.5548
H9	2.6488	2.1509	1.0854	2.0828	3.4911	2.4437	3.7266	3.1034		2.3455	3.8008	4.1107	4.1107
H10	4.5267	3.4403	2.0762	1.0848	2.1895	4.6667	5.5051	3.8341	2.3455		3.0971	2.5398	2.5398
H11	4.0491	2.7500	2.7294	2.1610	1.0865	4.8470	4.5386	2.1155	3.8008	3.0971		1.7611	1.7611
H12	5.1753	3.8645	3.2456	2.1353	1.0910	5.7646	5.8450	3.5548	4.1107	2.5398	1.7611		1.7510
H13	5.1753	3.8645	3.2456	2.1353	1.0910	5.7646	5.8450	3.5548	4.1107	2.5398	1.7611	1.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.081	C1	C2	H8	118.693
C2	C1	H6	121.130	C2	C1	H7	121.753
C2	C3	C4	126.753	C2	C3	H9	115.412
C3	C2	H8	118.227	C3	C4	C5	127.311
C3	C4	H10	117.264	C4	C3	H9	117.835
C4	C5	H11	112.909	C4	C5	H12	110.533
C4	C5	H13	110.533	C5	C4	H10	115.425
H6	C1	H7	117.117	H11	C5	H12	107.947
H11	C5	H13	107.947	H12	C5	H13	106.728

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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