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	hartrees
Energy at 0K	-194.677270
Energy at 298.15K	-194.684794
HF Energy	-193.971424
Nuclear repulsion energy	154.388591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3143	10.61
2	A	3186	3055	3.78
3	A	3170	3040	2.16
4	A	3048	2923	18.59
5	A	1687	1618	0.91
6	A	1462	1402	4.86
7	A	1439	1380	0.63
8	A	1308	1254	0.16
9	A	1255	1203	0.13
10	A	1077	1032	4.36
11	A	1010	968	17.41
12	A	935	897	35.74
13	A	918	880	1.75
14	A	681	653	11.72
15	A	367	352	0.54
16	A	303	291	0.16
17	A	88	84	0.03
18	A	3277	3143	13.48
19	A	3185	3055	8.95
20	A	3170	3040	17.55
21	A	3108	2980	12.02
22	A	1676	1608	20.18
23	A	1448	1389	3.25
24	A	1314	1260	0.58
25	A	1281	1228	2.59
26	A	1171	1123	3.17
27	A	1011	970	22.07
28	A	979	938	2.17
29	A	935	897	34.02
30	A	886	850	6.02
31	A	608	583	12.30
32	A	450	432	2.89
33	A	102	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.695
C2	0.000	1.243	-0.164
C3	0.000	-1.243	-0.164
C4	1.006	2.144	-0.201
C5	-1.006	-2.144	-0.201
H6	-0.893	-0.012	1.346
H7	0.893	0.012	1.346
H8	-0.875	1.387	-0.811
H9	0.875	-1.387	-0.811
H10	0.962	3.018	-0.856
H11	-0.962	-3.018	-0.856
H12	1.894	2.026	0.428
H13	-1.894	-2.026	0.428

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5115	1.5115	2.5325	2.5325	1.1046	1.1046	2.2266	2.2266	3.5272	3.5272	2.7856	2.7856
C2	1.5115		2.4865	1.3509	3.5340	2.1569	2.1432	1.0976	2.8461	2.1341	4.4230	2.1326	3.8238
C3	1.5115	2.4865		3.5340	1.3509	2.1432	2.1569	2.8461	1.0976	4.4230	2.1341	3.8238	2.1326
C4	2.5325	1.3509	3.5340		4.7371	3.2629	2.6370	2.1174	3.5857	1.0928	5.5635	1.0946	5.1176
C5	2.5325	3.5340	1.3509	4.7371		2.6370	3.2629	3.5857	2.1174	5.5635	1.0928	5.1176	1.0946
H6	1.1046	2.1569	2.1432	3.2629	2.6370		1.7857	2.5706	3.1092	4.1796	3.7270	3.5717	2.4288
H7	1.1046	2.1432	2.1569	2.6370	3.2629	1.7857		3.1092	2.5706	3.7270	4.1796	2.4288	3.5717
H8	2.2266	1.0976	2.8461	2.1174	3.5857	2.5706	3.1092		3.2791	2.4573	4.4057	3.0998	3.7703
H9	2.2266	2.8461	1.0976	3.5857	2.1174	3.1092	2.5706	3.2791		4.4057	2.4573	3.7703	3.0998
H10	3.5272	2.1341	4.4230	1.0928	5.5635	4.1796	3.7270	2.4573	4.4057		6.3354	1.8713	5.9364
H11	3.5272	4.4230	2.1341	5.5635	1.0928	3.7270	4.1796	4.4057	2.4573	6.3354		5.9364	1.8713
H12	2.7856	2.1326	3.8238	1.0946	5.1176	3.5717	2.4288	3.0998	3.7703	1.8713	5.9364		5.5456
H13	2.7856	3.8238	2.1326	5.1176	1.0946	2.4288	3.5717	3.7703	3.0998	5.9364	1.8713	5.5456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.353	C1	C2	H8	116.268
C1	C3	C5	124.353	C1	C3	H9	116.268
C2	C1	C3	110.682	C2	C1	H6	110.100
C2	C1	H7	109.028	C2	C4	H10	121.330
C2	C4	H12	121.042	C3	C1	H6	109.028
C3	C1	H7	110.100	C3	C5	H11	121.330
C3	C5	H13	121.042	C4	C2	H8	119.359
C5	C3	H9	119.359	H6	C1	H7	107.856
H10	C4	H12	117.627	H11	C5	H13	117.627

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

using model chemistry: MP2/aug-cc-pVDZ

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	0.361
2	C	0.469
3	C	0.469
4	C	0.296
5	C	0.296
6	H	-0.041
7	H	-0.041
8	H	-0.379
9	H	-0.379
10	H	-0.259
11	H	-0.259
12	H	-0.268
13	H	-0.268

	x	y	z
x	9.617	2.416	0.000
y	2.416	11.659	0.000
z	0.000	0.000	7.883

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

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