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	hartrees
Energy at 0K	-195.014747
Energy at 298.15K	-195.022108
HF Energy	-195.014747
Nuclear repulsion energy	154.279799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3118	17.27
2	A	3090	3039	1.33
3	A	3080	3029	9.73
4	A	2954	2905	22.26
5	A	1686	1658	0.77
6	A	1449	1425	6.26
7	A	1421	1397	0.00
8	A	1290	1269	0.03
9	A	1235	1215	0.10
10	A	1060	1042	0.83
11	A	1000	984	10.21
12	A	897	882	7.71
13	A	893	878	33.07
14	A	663	652	8.42
15	A	361	355	0.43
16	A	291	286	0.11
17	A	85	84	0.01
18	B	3170	3118	21.64
19	B	3089	3038	10.43
20	B	3080	3029	30.76
21	B	2998	2949	15.37
22	B	1671	1643	20.51
23	B	1423	1399	2.58
24	B	1300	1278	0.16
25	B	1269	1248	5.60
26	B	1146	1127	3.63
27	B	1001	985	14.18
28	B	954	938	2.52
29	B	894	879	33.38
30	B	875	861	11.23
31	B	595	585	10.96
32	B	440	433	2.96
33	B	101	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.669
C2	0.000	1.253	-0.176
C3	0.000	-1.253	-0.176
C4	0.972	2.179	-0.181
C5	-0.972	-2.179	-0.181
H6	-0.891	-0.011	1.328
H7	0.891	0.011	1.328
H8	-0.867	1.374	-0.841
H9	0.867	-1.374	-0.841
H10	0.922	3.065	-0.822
H11	-0.922	-3.065	-0.822
H12	1.855	2.087	0.464
H13	-1.855	-2.087	0.464

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5115	1.5115	2.5324	2.5324	1.1078	1.1078	2.2180	2.2180	3.5306	3.5306	2.7998	2.7998
C2	1.5115		2.5062	1.3419	3.5667	2.1568	2.1445	1.0990	2.8452	2.1327	4.4621	2.1317	3.8738
C3	1.5115	2.5062		3.5667	1.3419	2.1445	2.1568	2.8452	1.0990	4.4621	2.1327	3.8738	2.1317
C4	2.5324	1.3419	3.5667		4.7710	3.2460	2.6426	2.1125	3.6151	1.0948	5.6115	1.0968	5.1576
C5	2.5324	3.5667	1.3419	4.7710		2.6426	3.2460	3.6151	2.1125	5.6115	1.0948	5.1576	1.0968
H6	1.1078	2.1568	2.1445	3.2460	2.6426		1.7814	2.5732	3.1066	4.1669	3.7350	3.5616	2.4473
H7	1.1078	2.1445	2.1568	2.6426	3.2460	1.7814		3.1066	2.5732	3.7350	4.1669	2.4473	3.5616
H8	2.2180	1.0990	2.8452	2.1125	3.6151	2.5732	3.1066		3.2492	2.4611	4.4392	3.1008	3.8285
H9	2.2180	2.8452	1.0990	3.6151	2.1125	3.1066	2.5732	3.2492		4.4392	2.4611	3.8285	3.1008
H10	3.5306	2.1327	4.4621	1.0948	5.6115	4.1669	3.7350	2.4611	4.4392		6.4007	1.8647	5.9919
H11	3.5306	4.4621	2.1327	5.6115	1.0948	3.7350	4.1669	4.4392	2.4611	6.4007		5.9919	1.8647
H12	2.7998	2.1317	3.8738	1.0968	5.1576	3.5616	2.4473	3.1008	3.8285	1.8647	5.9919		5.5844
H13	2.7998	3.8738	2.1317	5.1576	1.0968	2.4473	3.5616	3.8285	3.1008	5.9919	1.8647	5.5844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.016	C1	C2	H8	115.438
C1	C3	C5	125.016	C1	C3	H9	115.438
C2	C1	C3	111.999	C2	C1	H6	109.902
C2	C1	H7	108.939	C2	C4	H10	121.825
C2	C4	H12	121.560	C3	C1	H6	108.939
C3	C1	H7	109.902	C3	C5	H11	121.825
C3	C5	H13	121.560	C4	C2	H8	119.534
C5	C3	H9	119.534	H6	C1	H7	107.036
H10	C4	H12	116.614	H11	C5	H13	116.614

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

using model chemistry: PBEPBEultrafine/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	8.021	3.150	-0.004
y	3.150	10.352	-0.003
z	-0.004	-0.003	5.553

<r²>	159.751
(<r²>)^1/2	12.639

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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