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	hartrees
Energy at 0K	-195.026434
Energy at 298.15K	-195.033808
Nuclear repulsion energy	154.330160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3130	15.71
2	A	3089	3047	2.93
3	A	3080	3038	7.56
4	A	2956	2915	21.29
5	A	1683	1660	0.80
6	A	1432	1413	6.17
7	A	1406	1387	0.04
8	A	1281	1263	0.03
9	A	1225	1208	0.10
10	A	1055	1040	0.95
11	A	999	985	9.52
12	A	898	886	28.93
13	A	890	877	9.57
14	A	662	653	8.19
15	A	362	357	0.42
16	A	290	286	0.10
17	A	85	84	0.01
18	A	3173	3130	19.61
19	A	3089	3046	10.11
20	A	3080	3037	27.05
21	A	3004	2963	14.35
22	A	1668	1645	21.13
23	A	1410	1391	2.78
24	A	1290	1272	0.24
25	A	1257	1240	5.16
26	A	1138	1123	3.85
27	A	1000	986	13.67
28	A	950	937	2.66
29	A	896	884	32.52
30	A	868	856	10.32
31	A	595	587	10.52
32	A	442	436	3.04
33	A	101	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.665
C2	0.000	1.254	-0.178
C3	0.000	-1.254	-0.178
C4	0.968	2.182	-0.176
C5	-0.968	-2.182	-0.176
H6	-0.890	-0.010	1.323
H7	0.890	0.010	1.323
H8	-0.864	1.374	-0.846
H9	0.864	-1.374	-0.846
H10	0.918	3.069	-0.815
H11	-0.918	-3.069	-0.815
H12	1.847	2.090	0.471
H13	-1.847	-2.090	0.471

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5112	1.5112	2.5312	2.5312	1.1067	1.1067	2.2175	2.2175	3.5285	3.5285	2.7966	2.7966
C2	1.5112		2.5072	1.3413	3.5694	2.1552	2.1431	1.0982	2.8452	2.1311	4.4642	2.1296	3.8753
C3	1.5112	2.5072		3.5694	1.3413	2.1431	2.1552	2.8452	1.0982	4.4642	2.1311	3.8753	2.1296
C4	2.5312	1.3413	3.5694		4.7742	3.2415	2.6403	2.1112	3.6198	1.0938	5.6154	1.0958	5.1575
C5	2.5312	3.5694	1.3413	4.7742		2.6403	3.2415	3.6198	2.1112	5.6154	1.0938	5.1575	1.0958
H6	1.1067	2.1552	2.1431	3.2415	2.6403		1.7800	2.5732	3.1048	4.1618	3.7317	3.5543	2.4434
H7	1.1067	2.1431	2.1552	2.6403	3.2415	1.7800		3.1048	2.5732	3.7317	4.1618	2.4434	3.5543
H8	2.2175	1.0982	2.8452	2.1112	3.6198	2.5732	3.1048		3.2459	2.4592	4.4428	3.0982	3.8344
H9	2.2175	2.8452	1.0982	3.6198	2.1112	3.1048	2.5732	3.2459		4.4428	2.4592	3.8344	3.0982
H10	3.5285	2.1311	4.4642	1.0938	5.6154	4.1618	3.7317	2.4592	4.4428		6.4057	1.8640	5.9930
H11	3.5285	4.4642	2.1311	5.6154	1.0938	3.7317	4.1618	4.4428	2.4592	6.4057		5.9930	1.8640
H12	2.7966	2.1296	3.8753	1.0958	5.1575	3.5543	2.4434	3.0982	3.8344	1.8640	5.9930		5.5796
H13	2.7966	3.8753	2.1296	5.1575	1.0958	2.4434	3.5543	3.8344	3.0982	5.9930	1.8640	5.5796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.982	C1	C2	H8	115.474
C1	C3	C5	124.982	C1	C3	H9	115.474
C2	C1	C3	112.104	C2	C1	H6	109.859
C2	C1	H7	108.915	C2	C4	H10	121.802
C2	C4	H12	121.488	C3	C1	H6	108.915
C3	C1	H7	109.859	C3	C5	H11	121.802
C3	C5	H13	121.488	C4	C2	H8	119.534
C5	C3	H9	119.534	H6	C1	H7	107.061
H10	C4	H12	116.709	H11	C5	H13	116.709

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.296
2	C	-0.029
3	C	-0.029
4	C	-0.267
5	C	-0.267
6	H	0.125
7	H	0.125
8	H	0.104
9	H	0.104
10	H	0.111
11	H	0.111
12	H	0.105
13	H	0.105

	x	y	z
x	8.081	3.150	0.000
y	3.150	10.475	0.000
z	0.000	0.000	5.642

<r²>	159.801
(<r²>)^1/2	12.641

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

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

States and conformations

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