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	hartrees
Energy at 0K	-194.327632
Energy at 298.15K	-194.334847
HF Energy	-193.897435
Nuclear repulsion energy	152.673024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3138	32.54
2	A'	3170	3060	54.03
3	A'	3162	3053	22.45
4	A'	3137	3028	4.78
5	A'	3134	3026	26.75
6	A'	3123	3015	2.15
7	A'	3017	2912	33.03
8	A'	1682	1623	3.85
9	A'	1617	1560	4.19
10	A'	1538	1484	9.48
11	A'	1494	1442	8.01
12	A'	1465	1414	8.42
13	A'	1410	1361	0.23
14	A'	1339	1292	0.42
15	A'	1310	1265	1.46
16	A'	1198	1156	2.71
17	A'	1075	1038	0.25
18	A'	969	936	9.72
19	A'	879	849	0.86
20	A'	614	592	4.31
21	A'	384	370	2.29
22	A'	222	214	0.12
23	A"	3096	2989	31.40
24	A"	1524	1471	9.32
25	A"	1090	1052	1.34
26	A"	990	956	39.32
27	A"	918	886	4.17
28	A"	852	823	47.56
29	A"	766	739	20.21
30	A"	606	585	37.68
31	A"	338	327	0.46
32	A"	108	104	0.00
33	A"	90	87	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	2.443	0.148	0.000
C2	1.121	-0.220	0.000
C3	0.000	0.759	0.000
C4	-1.344	0.467	0.000
C5	-1.989	-0.923	0.000
H6	2.744	1.202	0.000
H7	3.245	-0.596	0.000
H8	0.874	-1.289	0.000
H9	0.297	1.817	0.000
H10	-2.046	1.312	0.000
H11	-1.241	-1.732	0.000
H12	-2.631	-1.050	0.891
H13	-2.631	-1.050	-0.891

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3729	2.5186	3.8010	4.5597	1.0956	1.0935	2.1276	2.7190	4.6381	4.1361	5.2898	5.2898
C2	1.3729		1.4883	2.5592	3.1880	2.1581	2.1570	1.0965	2.1978	3.5184	2.8039	3.9448	3.9448
C3	2.5186	1.4883		1.3754	2.6042	2.7798	3.5163	2.2264	1.0993	2.1197	2.7824	3.3150	3.3150
C4	3.8010	2.5592	1.3754		1.5319	4.1539	4.7107	2.8294	2.1250	1.0985	2.2012	2.1801	2.1801
C5	4.5597	3.1880	2.6042	1.5319		5.1878	5.2441	2.8865	3.5679	2.2353	1.1019	1.1061	1.1061
H6	1.0956	2.1581	2.7798	4.1539	5.1878		1.8657	3.1143	2.5235	4.7918	4.9482	5.8958	5.8958
H7	1.0935	2.1570	3.5163	4.7107	5.2441	1.8657		2.4699	3.8095	5.6247	4.6275	5.9609	5.9609
H8	2.1276	1.0965	2.2264	2.8294	2.8865	3.1143	2.4699		3.1591	3.9108	2.1611	3.6250	3.6250
H9	2.7190	2.1978	1.0993	2.1250	3.5679	2.5235	3.8095	3.1591		2.3970	3.8676	4.1939	4.1939
H10	4.6381	3.5184	2.1197	1.0985	2.2353	4.7918	5.6247	3.9108	2.3970		3.1485	2.5916	2.5916
H11	4.1361	2.8039	2.7824	2.2012	1.1019	4.9482	4.6275	2.1611	3.8676	3.1485		1.7867	1.7867
H12	5.2898	3.9448	3.3150	2.1801	1.1061	5.8958	5.9609	3.6250	4.1939	2.5916	1.7867		1.7826
H13	5.2898	3.9448	3.3150	2.1801	1.1061	5.8958	5.9609	3.6250	4.1939	2.5916	1.7867	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.297	C1	C2	H8	118.560
C2	C1	H6	121.502	C2	C1	H7	121.578
C2	C3	C4	126.626	C2	C3	H9	115.463
C3	C2	H8	118.143	C3	C4	C5	127.125
C3	C4	H10	117.485	C4	C3	H9	117.911
C4	C5	H11	112.365	C4	C5	H12	110.428
C4	C5	H13	110.428	C5	C4	H10	115.390
H6	C1	H7	116.919	H11	C5	H12	108.034
H11	C5	H13	108.034	H12	C5	H13	107.380

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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