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	hartrees
Energy at 0K	-194.715414
Energy at 298.15K	-194.722737
HF Energy	-193.951696
Nuclear repulsion energy	156.663631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3015	5.19
2	A'	3235	3014	9.33
3	A'	3218	2998	34.00
4	A'	3132	2918	19.49
5	A'	3117	2904	37.89
6	A'	2089	1946	22.50
7	A'	1556	1449	5.60
8	A'	1547	1442	0.51
9	A'	1536	1431	1.94
10	A'	1477	1376	4.30
11	A'	1424	1327	14.21
12	A'	1399	1303	0.20
13	A'	1183	1102	0.83
14	A'	1127	1050	3.16
15	A'	1024	954	0.23
16	A'	889	828	44.96
17	A'	875	816	15.64
18	A'	642	598	4.72
19	A'	364	339	3.95
20	A'	153	143	0.65
21	A"	3322	3094	3.19
22	A"	3218	2998	31.16
23	A"	3153	2937	15.70
24	A"	1548	1442	7.22
25	A"	1323	1232	0.33
26	A"	1140	1062	2.72
27	A"	1056	983	1.26
28	A"	924	861	16.44
29	A"	814	758	2.19
30	A"	526	490	4.04
31	A"	316	295	9.98
32	A"	260	243	0.01
33	A"	75	70	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.402	0.452	0.000
C2	-1.465	-1.070	0.000
C3	0.000	1.015	0.000
C4	1.105	0.305	0.000
C5	2.228	-0.379	0.000
H6	-1.929	0.844	0.873
H7	-1.929	0.844	-0.873
H8	-0.972	-1.481	-0.880
H9	-2.500	-1.407	0.000
H10	-0.972	-1.481	0.880
H11	0.087	2.096	0.000
H12	2.707	-0.673	-0.923
H13	2.707	-0.673	0.923

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5236	1.5110	2.5120	3.7241	1.0920	1.0920	2.1663	2.1583	2.1663	2.2181	4.3594	4.3594
C2	1.5236		2.5481	2.9148	3.7570	2.1543	2.1543	1.0884	1.0882	1.0884	3.5260	4.2912	4.2912
C3	1.5110	2.5481		1.3139	2.6279	2.1239	2.1239	2.8186	3.4801	2.8186	1.0847	3.3209	3.3209
C4	2.5120	2.9148	1.3139		1.3142	3.2030	3.2030	2.8768	3.9906	2.8768	2.0608	2.0911	2.0911
C5	3.7241	3.7570	2.6279	1.3142		4.4199	4.4199	3.4969	4.8382	3.4969	3.2724	1.0806	1.0806
H6	1.0920	2.1543	2.1239	3.2030	4.4199		1.7455	3.0640	2.4802	2.5134	2.5283	5.1977	4.8780
H7	1.0920	2.1543	2.1239	3.2030	4.4199	1.7455		2.5134	2.4802	3.0640	2.5283	4.8780	5.1977
H8	2.1663	1.0884	2.8186	2.8768	3.4969	3.0640	2.5134		1.7643	1.7593	3.8322	3.7671	4.1759
H9	2.1583	1.0882	3.4801	3.9906	4.8382	2.4802	2.4802	1.7643		1.7643	4.3540	5.3386	5.3386
H10	2.1663	1.0884	2.8186	2.8768	3.4969	2.5134	3.0640	1.7593	1.7643		3.8322	4.1759	3.7671
H11	2.2181	3.5260	1.0847	2.0608	3.2724	2.5283	2.5283	3.8322	4.3540	3.8322		3.9223	3.9223
H12	4.3594	4.2912	3.3209	2.0911	1.0806	5.1977	4.8780	3.7671	5.3386	4.1759	3.9223		1.8456
H13	4.3594	4.2912	3.3209	2.0911	1.0806	4.8780	5.1977	4.1759	5.3386	3.7671	3.9223	1.8456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.971	C1	C2	H9	110.348
C1	C2	H10	110.971	C1	C3	C4	125.414
C1	C3	H11	116.458	C2	C1	C3	114.218
C2	C1	H6	109.801	C2	C1	H7	109.801
C3	C1	H6	108.291	C3	C1	H7	108.291
C3	C4	C5	178.607	C4	C3	H11	118.128
C4	C5	H12	121.355	C4	C5	H13	121.355
H6	C1	H7	106.110	H8	C2	H9	108.305
H8	C2	H10	107.838	H9	C2	H10	108.305
H12	C5	H13	117.290

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: MP3=FULL/6-31+G**

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 (1,2-Pentadiene)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)