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	hartrees
Energy at 0K	-193.318263
Energy at 298.15K	-193.325840
HF Energy	-192.870275
Nuclear repulsion energy	154.368312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3108	15.56
2	A	3180	3035	3.13
3	A	3166	3022	3.43
4	A	3059	2919	17.34
5	A	1696	1618	0.08
6	A	1562	1491	7.47
7	A	1533	1464	0.03
8	A	1374	1312	0.00
9	A	1315	1255	0.00
10	A	1125	1074	0.34
11	A	1047	999	17.54
12	A	964	920	43.06
13	A	929	887	5.64
14	A	684	653	8.48
15	A	382	364	0.30
16	A	313	298	0.49
17	A	84	80	0.04
18	A	3256	3108	20.15
19	A	3179	3035	8.44
20	A	3167	3023	21.16
21	A	3107	2966	10.34
22	A	1682	1605	8.39
23	A	1524	1455	1.87
24	A	1376	1314	0.58
25	A	1361	1300	1.67
26	A	1201	1146	2.79
27	A	1047	1000	18.28
28	A	965	921	28.63
29	A	962	918	13.99
30	A	925	883	6.69
31	A	616	588	14.21
32	A	463	442	1.80
33	A	88	84	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.706
C2	0.000	1.252	-0.166
C3	0.000	-1.252	-0.166
C4	0.998	2.148	-0.206
C5	-0.998	-2.148	-0.206
H6	-0.889	-0.010	1.352
H7	0.889	0.010	1.352
H8	-0.876	1.379	-0.801
H9	0.876	-1.379	-0.801
H10	0.964	3.018	-0.854
H11	-0.964	-3.018	-0.854
H12	1.885	2.041	0.415
H13	-1.885	-2.041	0.415

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5252	1.5252	2.5380	2.5380	1.0992	1.0992	2.2223	2.2223	3.5317	3.5317	2.7935	2.7935
C2	1.5252		2.5037	1.3422	3.5438	2.1645	2.1532	1.0895	2.8446	2.1270	4.4315	2.1244	3.8384
C3	1.5252	2.5037		3.5438	1.3422	2.1532	2.1645	2.8446	1.0895	4.4315	2.1270	3.8384	2.1244
C4	2.5380	1.3422	3.5438		4.7375	3.2625	2.6477	2.1117	3.5790	1.0858	5.5646	1.0876	5.1232
C5	2.5380	3.5438	1.3422	4.7375		2.6477	3.2625	3.5790	2.1117	5.5646	1.0858	5.1232	1.0876
H6	1.0992	2.1645	2.1532	3.2625	2.6477		1.7786	2.5617	3.1024	4.1797	3.7314	3.5748	2.4486
H7	1.0992	2.1532	2.1645	2.6477	3.2625	1.7786		3.1024	2.5617	3.7314	4.1797	2.4486	3.5748
H8	2.2223	1.0895	2.8446	2.1117	3.5790	2.5617	3.1024		3.2673	2.4651	4.3985	3.0887	3.7672
H9	2.2223	2.8446	1.0895	3.5790	2.1117	3.1024	2.5617	3.2673		4.3985	2.4651	3.7672	3.0887
H10	3.5317	2.1270	4.4315	1.0858	5.5646	4.1797	3.7314	2.4651	4.3985		6.3372	1.8476	5.9435
H11	3.5317	4.4315	2.1270	5.5646	1.0858	3.7314	4.1797	4.3985	2.4651	6.3372		5.9435	1.8476
H12	2.7935	2.1244	3.8384	1.0876	5.1232	3.5748	2.4486	3.0887	3.7672	1.8476	5.9435		5.5566
H13	2.7935	3.8384	2.1244	5.1232	1.0876	2.4486	3.5748	3.7672	3.0887	5.9435	1.8476	5.5566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.406	C1	C2	H8	115.388
C1	C3	C5	124.406	C1	C3	H9	115.388
C2	C1	C3	110.322	C2	C1	H6	110.061
C2	C1	H7	109.182	C2	C4	H10	121.975
C2	C4	H12	121.581	C3	C1	H6	109.182
C3	C1	H7	110.061	C3	C5	H11	121.975
C3	C5	H13	121.581	C4	C2	H8	120.189
C5	C3	H9	120.189	H6	C1	H7	107.999
H10	C4	H12	116.444	H11	C5	H13	116.444

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.511	-0.450
2	C	-0.198	-0.443
3	C	-0.198	-0.109
4	C	-0.419	-0.122
5	C	-0.419	0.028
6	H	0.228	0.173
7	H	0.228	0.178
8	H	0.229	0.045
9	H	0.229	0.051
10	H	0.211	0.133
11	H	0.211	0.138
12	H	0.204	0.186
13	H	0.204	0.191

	x	y	z	Total
	0.000	0.000	0.014	0.014
CHELPG
AIM
ESP	0.012	-0.003	0.048	0.050

	x	y	z
x	7.236	2.681	0.000
y	2.681	8.364	0.000
z	0.000	0.000	4.754

<r²>	159.216
(<r²>)^1/2	12.618

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

using model chemistry: MP2/3-21G

States and conformations

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