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	hartrees
Energy at 0K	-194.002084
Energy at 298.15K	-194.009481
HF Energy	-194.002084
Nuclear repulsion energy	153.277420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	2982	14.33
2	A	3251	2953	7.62
3	A	3211	2917	33.38
4	A	3164	2875	9.50
5	A	1633	1484	3.87
6	A	1604	1458	6.02
7	A	1572	1428	0.02
8	A	1534	1394	1.03
9	A	1243	1129	0.18
10	A	1187	1078	3.25
11	A	1165	1059	2.37
12	A	999	907	23.29
13	A	879	798	0.16
14	A	592	538	8.69
15	A	325	295	0.76
16	A	181	165	0.21
17	A	151	138	2.25
18	A	3281	2981	30.10
19	A	3250	2953	21.29
20	A	3211	2917	33.74
21	A	3163	2874	96.29
22	A	2209	2007	32.04
23	A	1613	1466	7.92
24	A	1604	1457	6.46
25	A	1534	1394	8.72
26	A	1422	1292	29.08
27	A	1188	1080	3.81
28	A	1164	1058	3.11
29	A	1016	924	8.70
30	A	795	723	15.18
31	A	624	567	18.31
32	A	251	228	1.80
33	A	164	149	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.410
C2	0.000	1.293	0.412
C3	0.000	-1.293	0.412
C4	-0.875	2.158	-0.459
C5	0.875	-2.158	-0.459
H6	0.673	1.800	1.086
H7	-0.673	-1.800	1.086
H8	-1.506	2.797	0.150
H9	-0.268	2.803	-1.087
H10	-1.509	1.556	-1.096
H11	1.506	-2.797	0.150
H12	0.268	-2.803	-1.087
H13	1.509	-1.556	-1.096

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.2935	1.2935	2.4855	2.4855	2.0370	2.0370	3.1871	3.1893	2.6392	3.1871	3.1893	2.6392
C2	1.2935		2.5869	1.5069	3.6655	1.0787	3.2369	2.1439	2.1444	2.1491	4.3665	4.3703	3.5591
C3	1.2935	2.5869		3.6655	1.5069	3.2369	1.0787	4.3665	4.3703	3.5591	2.1439	2.1444	2.1491
C4	2.4855	1.5069	3.6655		4.6569	2.2155	4.2539	1.0855	1.0855	1.0820	5.5306	5.1295	4.4584
C5	2.4855	3.6655	1.5069	4.6569		4.2539	2.2155	5.5306	5.1295	4.4584	1.0855	1.0855	1.0820
H6	2.0370	1.0787	3.2369	2.2155	4.2539		3.8436	2.5718	2.5717	3.0949	4.7647	5.1064	4.0892
H7	2.0370	3.2369	1.0787	4.2539	2.2155	3.8436		4.7647	5.1064	4.0892	2.5718	2.5717	3.0949
H8	3.1871	2.1439	4.3665	1.0855	5.5306	2.5718	4.7647		1.7504	1.7589	6.3529	6.0031	5.4393
H9	3.1893	2.1444	4.3703	1.0855	5.1295	2.5717	5.1064	1.7504		1.7592	6.0031	5.6314	4.7070
H10	2.6392	2.1491	3.5591	1.0820	4.4584	3.0949	4.0892	1.7589	1.7592		5.4393	4.7070	4.3344
H11	3.1871	4.3665	2.1439	5.5306	1.0855	4.7647	2.5718	6.3529	6.0031	5.4393		1.7504	1.7589
H12	3.1893	4.3703	2.1444	5.1295	1.0855	5.1064	2.5717	6.0031	5.6314	4.7070	1.7504		1.7592
H13	2.6392	3.5591	2.1491	4.4584	1.0820	4.0892	3.0949	5.4393	4.7070	4.3344	1.7589	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.966	C1	C2	H6	118.068
C1	C3	C5	124.966	C1	C3	H7	118.068
C2	C1	C3	179.876	C2	C4	H8	110.528
C2	C4	H9	110.568	C2	C4	H10	111.161
C3	C5	H11	110.528	C3	C5	H12	110.568
C3	C5	H13	111.161	C4	C2	H6	116.966
C5	C3	H7	116.966	H8	C4	H9	107.470
H8	C4	H10	108.488	H9	C4	H10	108.513
H11	C5	H12	107.470	H11	C5	H13	108.488
H12	C5	H13	108.513

All results from a given calculation for C₅H₈ (2,3-Pentadiene)

using model chemistry: HF/TZVP

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	-0.114
2	C	-0.099
3	C	-0.099
4	C	-0.252
5	C	-0.252
6	H	0.126
7	H	0.126
8	H	0.088
9	H	0.087
10	H	0.108
11	H	0.088
12	H	0.087
13	H	0.108

	x	y	z
x	6.580	-0.910	0.000
y	-0.910	13.945	0.000
z	0.000	0.000	6.496

<r²>	170.219
(<r²>)^1/2	13.047

All results from a given calculation for C5H8 (2,3-Pentadiene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₅H₈ (2,3-Pentadiene)