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	hartrees
Energy at 0K	-194.656778
Energy at 298.15K	-194.664311
HF Energy	-193.964225
Nuclear repulsion energy	154.533963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	3136	10.13
2	A	3203	3044	3.34
3	A	3189	3031	3.58
4	A	3074	2922	20.04
5	A	1711	1626	0.71
6	A	1470	1397	5.51
7	A	1444	1372	0.18
8	A	1310	1245	0.11
9	A	1264	1201	0.09
10	A	1084	1030	2.59
11	A	1028	977	12.35
12	A	931	885	33.34
13	A	924	879	1.21
14	A	685	651	9.12
15	A	369	351	0.41
16	A	303	288	0.11
17	A	88	84	0.02
18	A	3299	3136	12.86
19	A	3202	3044	8.94
20	A	3189	3031	16.83
21	A	3136	2980	12.07
22	A	1702	1617	11.80
23	A	1454	1382	3.75
24	A	1324	1258	0.34
25	A	1291	1227	4.23
26	A	1180	1122	3.07
27	A	1029	978	16.66
28	A	990	941	1.99
29	A	931	884	29.89
30	A	894	850	6.33
31	A	613	582	10.08
32	A	452	429	2.48
33	A	102	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.683
C2	0.000	1.245	-0.169
C3	0.000	-1.245	-0.169
C4	0.996	2.152	-0.192
C5	-0.996	-2.152	-0.192
H6	-0.891	-0.011	1.336
H7	0.891	0.011	1.336
H8	-0.872	1.386	-0.821
H9	0.872	-1.386	-0.821
H10	0.951	3.031	-0.841
H11	-0.951	-3.031	-0.841
H12	1.881	2.035	0.442
H13	-1.881	-2.035	0.442

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5086	1.5086	2.5273	2.5273	1.1048	1.1048	2.2232	2.2232	3.5228	3.5228	2.7818	2.7818
C2	1.5086		2.4906	1.3469	3.5401	2.1533	2.1407	1.0980	2.8478	2.1314	4.4316	2.1298	3.8307
C3	1.5086	2.4906		3.5401	1.3469	2.1407	2.1533	2.8478	1.0980	4.4316	2.1314	3.8307	2.1298
C4	2.5273	1.3469	3.5401		4.7421	3.2515	2.6325	2.1147	3.5953	1.0934	5.5738	1.0951	5.1197
C5	2.5273	3.5401	1.3469	4.7421		2.6325	3.2515	3.5953	2.1147	5.5738	1.0934	5.1197	1.0951
H6	1.1048	2.1533	2.1407	3.2515	2.6325		1.7816	2.5698	3.1067	4.1691	3.7232	3.5593	2.4245
H7	1.1048	2.1407	2.1533	2.6325	3.2515	1.7816		3.1067	2.5698	3.7232	4.1691	2.4245	3.5593
H8	2.2232	1.0980	2.8478	2.1147	3.5953	2.5698	3.1067		3.2753	2.4553	4.4175	3.0980	3.7840
H9	2.2232	2.8478	1.0980	3.5953	2.1147	3.1067	2.5698	3.2753		4.4175	2.4553	3.7840	3.0980
H10	3.5228	2.1314	4.4316	1.0934	5.5738	4.1691	3.7232	2.4553	4.4175		6.3526	1.8716	5.9438
H11	3.5228	4.4316	2.1314	5.5738	1.0934	3.7232	4.1691	4.4175	2.4553	6.3526		5.9438	1.8716
H12	2.7818	2.1298	3.8307	1.0951	5.1197	3.5593	2.4245	3.0980	3.7840	1.8716	5.9438		5.5428
H13	2.7818	3.8307	2.1298	5.1197	1.0951	2.4245	3.5593	3.7840	3.0980	5.9438	1.8716	5.5428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.418	C1	C2	H8	116.164
C1	C3	C5	124.418	C1	C3	H9	116.164
C2	C1	C3	111.268	C2	C1	H6	109.998
C2	C1	H7	109.011	C2	C4	H10	121.370
C2	C4	H12	121.069	C3	C1	H6	109.011
C3	C1	H7	109.998	C3	C5	H11	121.370
C3	C5	H13	121.069	C4	C2	H8	119.403
C5	C3	H9	119.403	H6	C1	H7	107.478
H10	C4	H12	117.561	H11	C5	H13	117.561

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

using model chemistry: MP2=FULL/cc-pVDZ

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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Number	Element	Mulliken
1	C	0.045
2	C	-0.147
3	C	-0.147
4	C	-0.042
5	C	-0.042
6	H	0.040
7	H	0.040
8	H	0.034
9	H	0.034
10	H	0.051
11	H	0.051
12	H	0.042
13	H	0.042

	x	y	z
x	8.175	2.770	0.000
y	2.770	9.772	0.000
z	0.000	0.000	5.803

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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