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	hartrees
Energy at 0K	-194.644146
Energy at 298.15K	-194.651671
HF Energy	-193.963974
Nuclear repulsion energy	154.406306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3137	10.30
2	A	3198	3046	3.47
3	A	3183	3032	3.52
4	A	3069	2923	20.27
5	A	1708	1627	0.70
6	A	1468	1398	5.41
7	A	1442	1374	0.18
8	A	1309	1247	0.11
9	A	1262	1202	0.09
10	A	1082	1031	2.60
11	A	1025	977	12.50
12	A	929	885	33.62
13	A	923	879	0.80
14	A	683	651	9.11
15	A	369	351	0.41
16	A	302	288	0.12
17	A	88	84	0.02
18	A	3293	3137	13.10
19	A	3197	3045	9.17
20	A	3184	3032	17.00
21	A	3130	2981	12.32
22	A	1699	1618	11.64
23	A	1452	1383	3.67
24	A	1322	1260	0.34
25	A	1290	1228	4.41
26	A	1179	1123	3.02
27	A	1027	978	16.74
28	A	988	941	1.96
29	A	928	884	29.76
30	A	893	851	6.18
31	A	611	582	10.07
32	A	451	430	2.47
33	A	102	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.684
C2	0.000	1.247	-0.169
C3	0.000	-1.247	-0.169
C4	0.998	2.153	-0.193
C5	-0.998	-2.153	-0.193
H6	-0.892	-0.011	1.338
H7	0.892	0.011	1.338
H8	-0.873	1.388	-0.821
H9	0.873	-1.388	-0.821
H10	0.953	3.032	-0.842
H11	-0.953	-3.032	-0.842
H12	1.884	2.035	0.442
H13	-1.884	-2.035	0.442

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5101	1.5101	2.5293	2.5293	1.1058	1.1058	2.2253	2.2253	3.5257	3.5257	2.7836	2.7836
C2	1.5101		2.4930	1.3479	3.5426	2.1554	2.1426	1.0989	2.8509	2.1330	4.4350	2.1314	3.8327
C3	1.5101	2.4930		3.5426	1.3479	2.1426	2.1554	2.8509	1.0989	4.4350	2.1330	3.8327	2.1314
C4	2.5293	1.3479	3.5426		4.7451	3.2546	2.6343	2.1165	3.5979	1.0943	5.5775	1.0961	5.1226
C5	2.5293	3.5426	1.3479	4.7451		2.6343	3.2546	3.5979	2.1165	5.5775	1.0943	5.1226	1.0961
H6	1.1058	2.1554	2.1426	3.2546	2.6343		1.7835	2.5720	3.1095	4.1730	3.7260	3.5625	2.4256
H7	1.1058	2.1426	2.1554	2.6343	3.2546	1.7835		3.1095	2.5720	3.7260	4.1730	2.4256	3.5625
H8	2.2253	1.0989	2.8509	2.1165	3.5979	2.5720	3.1095		3.2797	2.4574	4.4210	3.1005	3.7857
H9	2.2253	2.8509	1.0989	3.5979	2.1165	3.1095	2.5720	3.2797		4.4210	2.4574	3.7857	3.1005
H10	3.5257	2.1330	4.4350	1.0943	5.5775	4.1730	3.7260	2.4574	4.4210		6.3569	1.8733	5.9474
H11	3.5257	4.4350	2.1330	5.5775	1.0943	3.7260	4.1730	4.4210	2.4574	6.3569		5.9474	1.8733
H12	2.7836	2.1314	3.8327	1.0961	5.1226	3.5625	2.4256	3.1005	3.7857	1.8733	5.9474		5.5461
H13	2.7836	3.8327	2.1314	5.1226	1.0961	2.4256	3.5625	3.7857	3.1005	5.9474	1.8733	5.5461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.396	C1	C2	H8	116.172
C1	C3	C5	124.396	C1	C3	H9	116.172
C2	C1	C3	111.264	C2	C1	H6	110.001
C2	C1	H7	109.003	C2	C4	H10	121.365
C2	C4	H12	121.059	C3	C1	H6	109.003
C3	C1	H7	110.001	C3	C5	H11	121.365
C3	C5	H13	121.059	C4	C2	H8	119.417
C5	C3	H9	119.417	H6	C1	H7	107.492
H10	C4	H12	117.576	H11	C5	H13	117.576

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

using model chemistry: MP2/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	0.043
2	C	-0.147
3	C	-0.147
4	C	-0.043
5	C	-0.043
6	H	0.040
7	H	0.040
8	H	0.035
9	H	0.035
10	H	0.051
11	H	0.051
12	H	0.042
13	H	0.042

	x	y	z
x	8.194	2.774	0.000
y	2.774	9.786	0.000
z	0.000	0.000	5.813

<r²>	159.142
(<r²>)^1/2	12.615

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

using model chemistry: MP2/cc-pVDZ

States and conformations

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