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	hartrees
Energy at 0K	-194.633246
Energy at 298.15K	-194.640638
HF Energy	-193.954995
Nuclear repulsion energy	155.315244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3093	16.45
2	A'	3231	3033	18.96
3	A'	3216	3019	29.68
4	A'	3208	3011	5.16
5	A'	3200	3003	9.17
6	A'	3189	2993	0.83
7	A'	3097	2907	21.29
8	A'	1790	1680	3.67
9	A'	1717	1612	1.09
10	A'	1554	1459	6.44
11	A'	1519	1426	9.52
12	A'	1478	1388	3.47
13	A'	1438	1350	0.77
14	A'	1363	1279	1.06
15	A'	1330	1249	0.70
16	A'	1226	1150	1.12
17	A'	1097	1029	0.06
18	A'	994	933	7.92
19	A'	919	862	0.88
20	A'	626	588	4.51
21	A'	396	371	3.03
22	A'	230	216	0.25
23	A"	3155	2961	19.79
24	A"	1543	1448	6.41
25	A"	1097	1030	0.98
26	A"	1031	967	16.32
27	A"	981	921	3.60
28	A"	923	866	40.29
29	A"	802	753	10.77
30	A"	637	598	24.91
31	A"	353	332	0.16
32	A"	117	110	0.01
33	A"	103	97	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.394	0.151	0.000
C2	1.106	-0.220	0.000
C3	0.000	0.741	0.000
C4	-1.313	0.455	0.000
C5	-1.956	-0.903	0.000
H6	2.686	1.198	0.000
H7	3.199	-0.577	0.000
H8	0.863	-1.280	0.000
H9	0.296	1.790	0.000
H10	-2.009	1.293	0.000
H11	-1.227	-1.716	0.000
H12	-2.597	-1.024	0.881
H13	-2.597	-1.024	-0.881

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3402	2.4656	3.7193	4.4763	1.0871	1.0851	2.0954	2.6617	4.5487	4.0743	5.2026	5.2026
C2	1.3402		1.4652	2.5116	3.1379	2.1232	2.1229	1.0875	2.1667	3.4633	2.7719	3.8905	3.8905
C3	2.4656	1.4652		1.3435	2.5555	2.7250	3.4596	2.1977	1.0899	2.0835	2.7463	3.2612	3.2612
C4	3.7193	2.5116	1.3435		1.5036	4.0676	4.6283	2.7837	2.0904	1.0893	2.1732	2.1481	2.1481
C5	4.4763	3.1379	2.5555	1.5036		5.0962	5.1656	2.8450	3.5110	2.1974	1.0917	1.0961	1.0961
H6	1.0871	2.1232	2.7250	4.0676	5.0962		1.8473	3.0764	2.4621	4.6963	4.8795	5.7989	5.7989
H7	1.0851	2.1229	3.4596	4.6283	5.1656	1.8473		2.4390	3.7448	5.5334	4.5706	5.8794	5.8794
H8	2.0954	1.0875	2.1977	2.7837	2.8450	3.0764	2.4390		3.1217	3.8567	2.1359	3.5800	3.5800
H9	2.6617	2.1667	1.0899	2.0904	3.5110	2.4621	3.7448	3.1217		2.3582	3.8225	4.1310	4.1310
H10	4.5487	3.4633	2.0835	1.0893	2.1974	4.6963	5.5334	3.8567	2.3582		3.1092	2.5481	2.5481
H11	4.0743	2.7719	2.7463	2.1732	1.0917	4.8795	4.5706	2.1359	3.8225	3.1092		1.7694	1.7694
H12	5.2026	3.8905	3.2612	2.1481	1.0961	5.7989	5.8794	3.5800	4.1310	2.5481	1.7694		1.7624
H13	5.2026	3.8905	3.2612	2.1481	1.0961	5.7989	5.8794	3.5800	4.1310	2.5481	1.7694	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.949	C1	C2	H8	118.965
C2	C1	H6	121.676	C2	C1	H7	121.809
C2	C3	C4	126.763	C2	C3	H9	115.195
C3	C2	H8	118.086	C3	C4	C5	127.601
C3	C4	H10	117.457	C4	C3	H9	118.042
C4	C5	H11	112.765	C4	C5	H12	110.467
C4	C5	H13	110.467	C5	C4	H10	114.942
H6	C1	H7	116.515	H11	C5	H12	107.954
H11	C5	H13	107.954	H12	C5	H13	107.019

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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