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	hartrees
Energy at 0K	-194.712045
Energy at 298.15K	-194.719425
HF Energy	-193.968773
Nuclear repulsion energy	155.300323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3309	3115	19.71
2	A'	3244	3054	19.55
3	A'	3227	3038	34.40
4	A'	3215	3027	7.55
5	A'	3209	3021	12.63
6	A'	3199	3011	1.32
7	A'	3101	2919	28.41
8	A'	1776	1672	4.02
9	A'	1703	1604	1.11
10	A'	1552	1461	4.14
11	A'	1518	1429	7.10
12	A'	1474	1387	2.07
13	A'	1432	1348	2.58
14	A'	1356	1277	1.49
15	A'	1320	1243	0.72
16	A'	1218	1146	0.70
17	A'	1090	1026	0.09
18	A'	988	930	6.05
19	A'	913	859	0.92
20	A'	621	584	3.73
21	A'	391	368	2.70
22	A'	227	213	0.26
23	A"	3162	2977	25.21
24	A"	1540	1450	4.13
25	A"	1091	1027	1.51
26	A"	1033	972	13.81
27	A"	984	926	3.49
28	A"	923	869	32.57
29	A"	796	749	9.74
30	A"	635	597	19.53
31	A"	350	329	0.12
32	A"	114	107	0.00
33	A"	103	97	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	2.397	0.150	0.000
C2	1.106	-0.220	0.000
C3	0.000	0.742	0.000
C4	-1.315	0.456	0.000
C5	-1.957	-0.904	0.000
H6	2.687	1.194	0.000
H7	3.197	-0.578	0.000
H8	0.864	-1.277	0.000
H9	0.295	1.787	0.000
H10	-2.009	1.292	0.000
H11	-1.229	-1.713	0.000
H12	-2.595	-1.025	0.879
H13	-2.595	-1.025	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3430	2.4693	3.7253	4.4801	1.0834	1.0814	2.0944	2.6650	4.5518	4.0768	5.2033	5.2033
C2	1.3430		1.4662	2.5145	3.1387	2.1212	2.1216	1.0839	2.1655	3.4628	2.7715	3.8882	3.8882
C3	2.4693	1.4662		1.3461	2.5572	2.7251	3.4591	2.1958	1.0862	2.0828	2.7453	3.2600	3.2600
C4	3.7253	2.5145	1.3461		1.5040	4.0702	4.6299	2.7844	2.0891	1.0858	2.1708	2.1456	2.1456
C5	4.4801	3.1387	2.5572	1.5040		5.0962	5.1650	2.8455	3.5092	2.1964	1.0882	1.0925	1.0925
H6	1.0834	2.1212	2.7251	4.0702	5.0962		1.8432	3.0706	2.4652	4.6973	4.8772	5.7963	5.7963
H7	1.0814	2.1216	3.4591	4.6299	5.1650	1.8432		2.4362	3.7442	5.5319	4.5699	5.8758	5.8758
H8	2.0944	1.0839	2.1958	2.7844	2.8455	3.0706	2.4362		3.1166	3.8537	2.1379	3.5775	3.5775
H9	2.6650	2.1655	1.0862	2.0891	3.5092	2.4652	3.7442	3.1166		2.3564	3.8175	4.1270	4.1270
H10	4.5518	3.4628	2.0828	1.0858	2.1964	4.6973	5.5319	3.8537	2.3564		3.1042	2.5462	2.5462
H11	4.0768	2.7715	2.7453	2.1708	1.0882	4.8772	4.5699	2.1379	3.8175	3.1042		1.7637	1.7637
H12	5.2033	3.8882	3.2600	2.1456	1.0925	5.7963	5.8758	3.5775	4.1270	2.5462	1.7637		1.7574
H13	5.2033	3.8882	3.2600	2.1456	1.0925	5.7963	5.8758	3.5775	4.1270	2.5462	1.7637	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.983	C1	C2	H8	118.922
C2	C1	H6	121.532	C2	C1	H7	121.736
C2	C3	C4	126.732	C2	C3	H9	115.271
C3	C2	H8	118.095	C3	C4	C5	127.505
C3	C4	H10	117.443	C4	C3	H9	117.998
C4	C5	H11	112.756	C4	C5	H12	110.443
C4	C5	H13	110.443	C5	C4	H10	115.052
H6	C1	H7	116.733	H11	C5	H12	107.952
H11	C5	H13	107.952	H12	C5	H13	107.085

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

using model chemistry: QCISD/6-31G**

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/6-31G**

States and conformations

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