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	hartrees
Energy at 0K	-194.685473
Energy at 298.15K	-194.693029
HF Energy	-193.968646
Nuclear repulsion energy	155.479672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3332	3129	12.23
2	A	3237	3040	2.51
3	A	3225	3029	5.30
4	A	3101	2913	19.48
5	A	1723	1618	0.72
6	A	1518	1425	6.20
7	A	1486	1396	0.05
8	A	1341	1260	0.36
9	A	1286	1208	0.03
10	A	1102	1035	3.73
11	A	1029	967	21.15
12	A	938	881	6.01
13	A	926	870	42.76
14	A	684	643	12.70
15	A	376	353	0.50
16	A	305	287	0.13
17	A	90	85	0.05
18	A	3332	3129	15.35
19	A	3236	3039	7.65
20	A	3225	3029	21.98
21	A	3161	2969	11.66
22	A	1714	1609	17.63
23	A	1492	1401	2.66
24	A	1351	1269	0.51
25	A	1327	1246	3.60
26	A	1201	1128	2.79
27	A	1034	971	25.52
28	A	997	936	2.85
29	A	927	870	42.52
30	A	914	858	8.14
31	A	613	575	13.42
32	A	458	430	2.51
33	A	100	94	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.676
C2	0.000	1.240	-0.172
C3	0.000	-1.240	-0.172
C4	0.986	2.147	-0.186
C5	-0.986	-2.147	-0.186
H6	-0.881	-0.011	1.323
H7	0.881	0.011	1.323
H8	-0.858	1.375	-0.823
H9	0.858	-1.375	-0.823
H10	0.944	3.017	-0.826
H11	-0.944	-3.017	-0.826
H12	1.857	2.039	0.447
H13	-1.857	-2.039	0.447

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5021	1.5021	2.5150	2.5150	1.0930	1.0930	2.2075	2.2075	3.4993	3.4993	2.7671	2.7671
C2	1.5021		2.4794	1.3401	3.5275	2.1391	2.1262	1.0854	2.8280	2.1154	4.4084	2.1143	3.8183
C3	1.5021	2.4794		3.5275	1.3401	2.1262	2.1391	2.8280	1.0854	4.4084	2.1154	3.8183	2.1143
C4	2.5150	1.3401	3.5275		4.7255	3.2279	2.6170	2.0985	3.5817	1.0803	5.5497	1.0821	5.0994
C5	2.5150	3.5275	1.3401	4.7255		2.6170	3.2279	3.5817	2.0985	5.5497	1.0803	5.0994	1.0821
H6	1.0930	2.1391	2.1262	3.2279	2.6170		1.7621	2.5543	3.0803	4.1367	3.6948	3.5306	2.4145
H7	1.0930	2.1262	2.1391	2.6170	3.2279	1.7621		3.0803	2.5543	3.6948	4.1367	2.4145	3.5306
H8	2.2075	1.0854	2.8280	2.0985	3.5817	2.5543	3.0803		3.2423	2.4377	4.3927	3.0701	3.7766
H9	2.2075	2.8280	1.0854	3.5817	2.0985	3.0803	2.5543	3.2423		4.3927	2.4377	3.7766	3.0701
H10	3.4993	2.1154	4.4084	1.0803	5.5497	4.1367	3.6948	2.4377	4.3927		6.3218	1.8467	5.9177
H11	3.4993	4.4084	2.1154	5.5497	1.0803	3.6948	4.1367	4.3927	2.4377	6.3218		5.9177	1.8467
H12	2.7671	2.1143	3.8183	1.0821	5.0994	3.5306	2.4145	3.0701	3.7766	1.8467	5.9177		5.5152
H13	2.7671	3.8183	2.1143	5.0994	1.0821	2.4145	3.5306	3.7766	3.0701	5.9177	1.8467	5.5152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.369	C1	C2	H8	116.186
C1	C3	C5	124.369	C1	C3	H9	116.186
C2	C1	C3	111.240	C2	C1	H6	110.035
C2	C1	H7	109.010	C2	C4	H10	121.477
C2	C4	H12	121.227	C3	C1	H6	109.010
C3	C1	H7	110.035	C3	C5	H11	121.477
C3	C5	H13	121.227	C4	C2	H8	119.433
C5	C3	H9	119.433	H6	C1	H7	107.433
H10	C4	H12	117.296	H11	C5	H13	117.296

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

using model chemistry: MP2=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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Number	Element	Mulliken
1	C	-0.220
2	C	-0.074
3	C	-0.074
4	C	-0.387
5	C	-0.387
6	H	0.140
7	H	0.140
8	H	0.154
9	H	0.154
10	H	0.143
11	H	0.143
12	H	0.134
13	H	0.134

	x	y	z
x	8.859	2.469	0.000
y	2.469	10.633	0.000
z	0.000	0.000	6.947

<r²>	157.913
(<r²>)^1/2	12.566

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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