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	hartrees
Energy at 0K	-194.010209
Energy at 298.15K	-194.017902
HF Energy	-194.010209
Nuclear repulsion energy	157.348542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	2972	8.61
2	A'	3274	2968	6.96
3	A'	3224	2922	52.19
4	A'	3167	2870	24.54
5	A'	3150	2855	48.85
6	A'	2185	1980	65.87
7	A'	1619	1468	3.92
8	A'	1612	1461	2.52
9	A'	1601	1451	2.79
10	A'	1543	1399	3.48
11	A'	1495	1355	23.28
12	A'	1462	1325	0.45
13	A'	1228	1113	1.21
14	A'	1174	1064	3.89
15	A'	1061	962	0.15
16	A'	1001	907	59.55
17	A'	893	810	1.79
18	A'	686	622	7.35
19	A'	394	357	3.81
20	A'	166	150	0.48
21	A"	3351	3038	3.57
22	A"	3231	2929	47.22
23	A"	3169	2872	19.96
24	A"	1612	1461	6.96
25	A"	1398	1267	0.43
26	A"	1206	1094	3.75
27	A"	1117	1012	2.10
28	A"	995	902	16.96
29	A"	850	771	2.16
30	A"	579	525	2.53
31	A"	372	337	9.45
32	A"	275	249	0.00
33	A"	114	103	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.394	0.418	0.000
C2	-1.467	-1.102	0.000
C3	0.000	0.998	0.000
C4	1.106	0.330	0.000
C5	2.226	-0.317	0.000
H6	-1.919	0.809	0.866
H7	-1.919	0.809	-0.866
H8	-0.983	-1.518	-0.875
H9	-2.500	-1.427	0.000
H10	-0.983	-1.518	0.875
H11	0.072	2.072	0.000
H12	2.707	-0.594	-0.919
H13	2.707	-0.594	0.919

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5218	1.5100	2.5016	3.6937	1.0860	1.0860	2.1637	2.1516	2.1637	2.2109	4.3232	4.3232
C2	1.5218		2.5615	2.9444	3.7752	2.1466	2.1466	1.0829	1.0833	1.0829	3.5280	4.3044	4.3044
C3	1.5100	2.5615		1.2920	2.5849	2.1143	2.1143	2.8391	3.4834	2.8391	1.0771	3.2721	3.2721
C4	2.5016	2.9444	1.2920		1.2930	3.1832	3.1832	2.9228	4.0115	2.9228	2.0262	2.0644	2.0644
C5	3.6937	3.7752	2.5849	1.2930		4.3817	4.3817	3.5361	4.8546	3.5361	3.2164	1.0741	1.0741
H6	1.0860	2.1466	2.1143	3.1832	4.3817		1.7329	3.0535	2.4680	2.5081	2.5127	5.1538	4.8349
H7	1.0860	2.1466	2.1143	3.1832	4.3817	1.7329		2.5081	2.4680	3.0535	2.5127	4.8349	5.1538
H8	2.1637	1.0829	2.8391	2.9228	3.5361	3.0535	2.5081		1.7537	1.7503	3.8431	3.8047	4.2064
H9	2.1516	1.0833	3.4834	4.0115	4.8546	2.4680	2.4680	1.7537		1.7537	4.3438	5.3534	5.3534
H10	2.1637	1.0829	2.8391	2.9228	3.5361	2.5081	3.0535	1.7503	1.7537		3.8431	4.2064	3.8047
H11	2.2109	3.5280	1.0771	2.0262	3.2164	2.5127	2.5127	3.8431	4.3438	3.8431		3.8594	3.8594
H12	4.3232	4.3044	3.2721	2.0644	1.0741	5.1538	4.8349	3.8047	5.3534	4.2064	3.8594		1.8386
H13	4.3232	4.3044	3.2721	2.0644	1.0741	4.8349	5.1538	4.2064	5.3534	3.8047	3.8594	1.8386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	111.225	C1	C2	H9	110.230
C1	C2	H10	111.225	C1	C3	C4	126.280
C1	C3	H11	116.433	C2	C1	C3	115.322
C2	C1	H6	109.669	C2	C1	H7	109.669
C3	C1	H6	107.951	C3	C1	H7	107.951
C3	C4	C5	178.863	C4	C3	H11	117.287
C4	C5	H12	121.140	C4	C5	H13	121.140
H6	C1	H7	105.840	H8	C2	H9	108.105
H8	C2	H10	107.829	H9	C2	H10	108.105
H12	C5	H13	117.720

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

using model chemistry: HF/Def2TZVPP

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	0.036
2	C	-0.185
3	C	-0.183
4	C	-0.011
5	C	-0.141
6	H	0.040
7	H	0.040
8	H	0.058
9	H	0.062
10	H	0.058
11	H	0.068
12	H	0.079
13	H	0.079

	x	y	z
x	12.202	-1.883	0.000
y	-1.883	8.261	0.000
z	0.000	0.000	6.510

<r²>	144.863
(<r²>)^1/2	12.036

All results from a given calculation for C5H8 (1,2-Pentadiene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)