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	hartrees
Energy at 0K	-194.921861
Energy at 298.15K	-194.929470
HF Energy	-194.020030
Nuclear repulsion energy	156.508503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3113	8.83
2	A	3206	3044	1.12
3	A	3192	3030	3.82
4	A	3075	2920	16.51
5	A	1715	1628	0.76
6	A	1493	1418	6.70
7	A	1466	1392	0.17
8	A	1328	1261	0.15
9	A	1280	1215	0.06
10	A	1095	1040	3.67
11	A	1043	990	13.46
12	A	964	915	38.25
13	A	933	886	2.60
14	A	699	663	10.83
15	A	373	354	0.46
16	A	308	292	0.13
17	A	88	84	0.02
18	A	3279	3113	11.76
19	A	3205	3043	5.06
20	A	3192	3030	15.98
21	A	3118	2960	10.14
22	A	1704	1617	18.49
23	A	1471	1397	4.59
24	A	1336	1269	0.34
25	A	1310	1244	1.79
26	A	1189	1129	3.33
27	A	1048	995	18.03
28	A	992	942	2.38
29	A	962	914	35.51
30	A	905	859	6.94
31	A	630	598	11.46
32	A	456	433	2.69
33	A	103	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.686
C2	0.000	1.232	-0.160
C3	0.000	-1.232	-0.160
C4	0.992	2.116	-0.201
C5	-0.992	-2.116	-0.201
H6	-0.879	-0.014	1.328
H7	0.879	0.014	1.328
H8	-0.864	1.377	-0.791
H9	0.864	-1.377	-0.791
H10	0.949	2.979	-0.842
H11	-0.949	-2.979	-0.842
H12	1.869	1.992	0.414
H13	-1.869	-1.992	0.414

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4941	1.4941	2.4994	2.4994	1.0889	1.0889	2.1959	2.1959	3.4796	3.4796	2.7453	2.7453
C2	1.4941		2.4632	1.3297	3.4917	2.1304	2.1144	1.0795	2.8194	2.1019	4.3695	2.0981	3.7704
C3	1.4941	2.4632		3.4917	1.3297	2.1144	2.1304	2.8194	1.0795	4.3695	2.1019	3.7704	2.0981
C4	2.4994	1.3297	3.4917		4.6739	3.2209	2.6017	2.0833	3.5446	1.0762	5.4894	1.0780	5.0439
C5	2.4994	3.4917	1.3297	4.6739		2.6017	3.2209	3.5446	2.0833	5.4894	1.0762	5.0439	1.0780
H6	1.0889	2.1304	2.1144	3.2209	2.6017		1.7582	2.5344	3.0636	4.1239	3.6752	3.5232	2.3938
H7	1.0889	2.1144	2.1304	2.6017	3.2209	1.7582		3.0636	2.5344	3.6752	4.1239	2.3938	3.5232
H8	2.1959	1.0795	2.8194	2.0833	3.5446	2.5344	3.0636		3.2514	2.4197	4.3569	3.0497	3.7163
H9	2.1959	2.8194	1.0795	3.5446	2.0833	3.0636	2.5344	3.2514		4.3569	2.4197	3.7163	3.0497
H10	3.4796	2.1019	4.3695	1.0762	5.4894	4.1239	3.6752	2.4197	4.3569		6.2524	1.8436	5.8505
H11	3.4796	4.3695	2.1019	5.4894	1.0762	3.6752	4.1239	4.3569	2.4197	6.2524		5.8505	1.8436
H12	2.7453	2.0981	3.7704	1.0780	5.0439	3.5232	2.3938	3.0497	3.7163	1.8436	5.8505		5.4635
H13	2.7453	3.7704	2.0981	5.0439	1.0780	2.3938	3.5232	3.7163	3.0497	5.8505	1.8436	5.4635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.435	C1	C2	H8	116.202
C1	C3	C5	124.435	C1	C3	H9	116.202
C2	C1	C3	111.042	C2	C1	H6	110.151
C2	C1	H7	108.880	C2	C4	H10	121.412
C2	C4	H12	120.888	C3	C1	H6	108.880
C3	C1	H7	110.151	C3	C5	H11	121.412
C3	C5	H13	120.888	C4	C2	H8	119.344
C5	C3	H9	119.344	H6	C1	H7	107.676
H10	C4	H12	117.700	H11	C5	H13	117.700

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

using model chemistry: MP2=FULL/cc-pVTZ

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	-0.135
2	C	-0.126
3	C	-0.126
4	C	-0.349
5	C	-0.349
6	H	0.107
7	H	0.107
8	H	0.156
9	H	0.156
10	H	0.143
11	H	0.143
12	H	0.136
13	H	0.136

	x	y	z
x	8.673	2.589	0.000
y	2.589	10.409	0.000
z	0.000	0.000	6.574

<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-pVTZ

States and conformations

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