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	hartrees
Energy at 0K	-195.014754
Energy at 298.15K	-195.022121
Nuclear repulsion energy	154.270154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3125	17.32
2	A	3090	3046	1.14
3	A	3081	3037	9.98
4	A	2955	2913	22.18
5	A	1687	1663	0.76
6	A	1450	1429	6.33
7	A	1420	1400	0.00
8	A	1289	1271	0.03
9	A	1236	1218	0.10
10	A	1061	1045	0.82
11	A	1000	986	10.12
12	A	897	884	14.63
13	A	892	879	26.15
14	A	663	653	8.34
15	A	362	357	0.41
16	A	291	287	0.12
17	A	86	85	0.01
18	A	3171	3125	21.65
19	A	3090	3046	10.64
20	A	3080	3036	30.54
21	A	3000	2957	15.35
22	A	1672	1648	20.42
23	A	1422	1402	2.61
24	A	1299	1281	0.11
25	A	1270	1251	5.69
26	A	1146	1129	3.59
27	A	1001	987	14.18
28	A	953	940	2.61
29	A	894	881	33.77
30	A	874	862	10.97
31	A	595	586	10.94
32	A	442	436	2.98
33	A	102	101	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.667
C2	0.000	1.253	-0.178
C3	0.000	-1.253	-0.178
C4	0.970	2.181	-0.178
C5	-0.970	-2.181	-0.178
H6	-0.891	-0.010	1.326
H7	0.891	0.010	1.326
H8	-0.866	1.374	-0.844
H9	0.866	-1.374	-0.844
H10	0.920	3.068	-0.818
H11	-0.920	-3.068	-0.818
H12	1.851	2.090	0.468
H13	-1.851	-2.090	0.468

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5117	1.5117	2.5321	2.5321	1.1078	1.1078	2.2182	2.2182	3.5306	3.5306	2.7990	2.7990
C2	1.5117		2.5069	1.3418	3.5686	2.1567	2.1446	1.0990	2.8451	2.1329	4.4643	2.1315	3.8759
C3	1.5117	2.5069		3.5686	1.3418	2.1446	2.1567	2.8451	1.0990	4.4643	2.1329	3.8759	2.1315
C4	2.5321	1.3418	3.5686		4.7734	3.2442	2.6419	2.1126	3.6178	1.0948	5.6152	1.0967	5.1590
C5	2.5321	3.5686	1.3418	4.7734		2.6419	3.2442	3.6178	2.1126	5.6152	1.0948	5.1590	1.0967
H6	1.1078	2.1567	2.1446	3.2442	2.6419		1.7816	2.5739	3.1067	4.1655	3.7344	3.5588	2.4461
H7	1.1078	2.1446	2.1567	2.6419	3.2442	1.7816		3.1067	2.5739	3.7344	4.1655	2.4461	3.5588
H8	2.2182	1.0990	2.8451	2.1126	3.6178	2.5739	3.1067		3.2470	2.4618	4.4418	3.1009	3.8327
H9	2.2182	2.8451	1.0990	3.6178	2.1126	3.1067	2.5739	3.2470		4.4418	2.4618	3.8327	3.1009
H10	3.5306	2.1329	4.4643	1.0948	5.6152	4.1655	3.7344	2.4618	4.4418		6.4057	1.8646	5.9949
H11	3.5306	4.4643	2.1329	5.6152	1.0948	3.7344	4.1655	4.4418	2.4618	6.4057		5.9949	1.8646
H12	2.7990	2.1315	3.8759	1.0967	5.1590	3.5588	2.4461	3.1009	3.8327	1.8646	5.9949		5.5838
H13	2.7990	3.8759	2.1315	5.1590	1.0967	2.4461	3.5588	3.8327	3.1009	5.9949	1.8646	5.5838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.985	C1	C2	H8	115.442
C1	C3	C5	124.985	C1	C3	H9	115.442
C2	C1	C3	112.029	C2	C1	H6	109.880
C2	C1	H7	108.938	C2	C4	H10	121.843
C2	C4	H12	121.553	C3	C1	H6	108.938
C3	C1	H7	109.880	C3	C5	H11	121.843
C3	C5	H13	121.553	C4	C2	H8	119.563
C5	C3	H9	119.563	H6	C1	H7	107.049
H10	C4	H12	116.603	H11	C5	H13	116.603

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	-0.391
2	C	-0.046
3	C	-0.046
4	C	-0.358
5	C	-0.358
6	H	0.163
7	H	0.163
8	H	0.142
9	H	0.142
10	H	0.150
11	H	0.150
12	H	0.144
13	H	0.144

	x	y	z
x	8.006	3.150	0.000
y	3.150	10.365	0.000
z	0.000	0.000	5.554

<r²>	159.833
(<r²>)^1/2	12.642

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)