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	hartrees
Energy at 0K	-194.726744
Energy at 298.15K	-194.734215
HF Energy	-194.013810
Nuclear repulsion energy	155.764942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3118	11.16
2	A	3198	3032	2.95
3	A	3187	3021	4.10
4	A	3071	2911	19.56
5	A	1706	1617	0.67
6	A	1492	1415	6.27
7	A	1466	1390	0.53
8	A	1331	1262	0.31
9	A	1276	1209	0.03
10	A	1089	1032	2.83
11	A	1014	961	20.36
12	A	927	878	2.80
13	A	861	816	40.40
14	A	674	639	11.49
15	A	376	357	0.48
16	A	296	281	0.18
17	A	90	85	0.01
18	A	3289	3118	14.34
19	A	3198	3031	7.68
20	A	3187	3021	19.90
21	A	3126	2963	12.37
22	A	1695	1607	16.36
23	A	1474	1398	3.52
24	A	1341	1271	0.35
25	A	1315	1247	3.15
26	A	1188	1126	2.65
27	A	1016	963	23.42
28	A	984	932	2.68
29	A	903	856	6.64
30	A	857	813	36.87
31	A	592	561	11.74
32	A	453	429	2.31
33	A	91	86	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.682
C2	0.000	1.238	-0.168
C3	0.000	-1.238	-0.168
C4	0.988	2.135	-0.191
C5	-0.988	-2.135	-0.191
H6	-0.883	-0.009	1.328
H7	0.883	0.009	1.328
H8	-0.861	1.371	-0.817
H9	0.861	-1.371	-0.817
H10	0.950	3.000	-0.839
H11	-0.950	-3.000	-0.839
H12	1.861	2.023	0.440
H13	-1.861	-2.023	0.440

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5015	1.5015	2.5090	2.5090	1.0940	1.0940	2.2059	2.2059	3.4951	3.4951	2.7592	2.7592
C2	1.5015		2.4758	1.3342	3.5143	2.1381	2.1280	1.0864	2.8226	2.1113	4.3947	2.1092	3.8031
C3	1.5015	2.4758		3.5143	1.3342	2.1280	2.1381	2.8226	1.0864	4.3947	2.1113	3.8031	2.1092
C4	2.5090	1.3342	3.5143		4.7042	3.2251	2.6154	2.0960	3.5630	1.0816	5.5263	1.0834	5.0791
C5	2.5090	3.5143	1.3342	4.7042		2.6154	3.2251	3.5630	2.0960	5.5263	1.0816	5.0791	1.0834
H6	1.0940	2.1381	2.1280	3.2251	2.6154		1.7653	2.5501	3.0817	4.1360	3.6946	3.5275	2.4090
H7	1.0940	2.1280	2.1381	2.6154	3.2251	1.7653		3.0817	2.5501	3.6946	4.1360	2.4090	3.5275
H8	2.2059	1.0864	2.8226	2.0960	3.5630	2.5501	3.0817		3.2377	2.4363	4.3719	3.0684	3.7539
H9	2.2059	2.8226	1.0864	3.5630	2.0960	3.0817	2.5501	3.2377		4.3719	2.4363	3.7539	3.0684
H10	3.4951	2.1113	4.3947	1.0816	5.5263	4.1360	3.6946	2.4363	4.3719		6.2939	1.8496	5.8961
H11	3.4951	4.3947	2.1113	5.5263	1.0816	3.6946	4.1360	4.3719	2.4363	6.2939		5.8961	1.8496
H12	2.7592	2.1092	3.8031	1.0834	5.0791	3.5275	2.4090	3.0684	3.7539	1.8496	5.8961		5.4971
H13	2.7592	3.8031	2.1092	5.0791	1.0834	2.4090	3.5275	3.7539	3.0684	5.8961	1.8496	5.4971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.340	C1	C2	H8	116.018
C1	C3	C5	124.340	C1	C3	H9	116.018
C2	C1	C3	111.058	C2	C1	H6	109.932
C2	C1	H7	109.139	C2	C4	H10	121.496
C2	C4	H12	121.130	C3	C1	H6	109.139
C3	C1	H7	109.932	C3	C5	H11	121.496
C3	C5	H13	121.130	C4	C2	H8	119.619
C5	C3	H9	119.619	H6	C1	H7	107.573
H10	C4	H12	117.374	H11	C5	H13	117.374

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: MP2/TZVP

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 (1,4-Pentadiene)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)