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	hartrees
Energy at 0K	-195.234274
Energy at 298.15K	-195.241492
HF Energy	-195.234274
Nuclear repulsion energy	156.430822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3012	8.14
2	A'	3056	3009	15.99
3	A'	3052	3005	35.12
4	A'	2983	2937	24.55
5	A'	2951	2906	42.16
6	A'	1997	1967	38.09
7	A'	1474	1451	5.27
8	A'	1457	1435	0.79
9	A'	1442	1420	5.73
10	A'	1385	1364	3.59
11	A'	1347	1327	16.46
12	A'	1305	1285	1.11
13	A'	1128	1110	1.73
14	A'	1063	1047	2.26
15	A'	979	964	0.36
16	A'	839	826	43.71
17	A'	827	814	8.05
18	A'	623	613	4.42
19	A'	353	348	4.21
20	A'	147	145	0.53
21	A"	3125	3077	4.60
22	A"	3049	3003	32.89
23	A"	2971	2926	16.96
24	A"	1465	1443	7.46
25	A"	1262	1243	0.12
26	A"	1080	1063	2.29
27	A"	999	984	1.19
28	A"	876	863	14.37
29	A"	777	765	2.39
30	A"	509	501	3.83
31	A"	322	317	8.29
32	A"	243	240	0.04
33	A"	101	99	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-1.398	0.441	0.000
C2	-1.459	-1.085	0.000
C3	0.000	1.019	0.000
C4	1.110	0.326	0.000
C5	2.216	-0.371	0.000
H6	-1.933	0.838	0.875
H7	-1.933	0.838	-0.875
H8	-0.960	-1.497	-0.883
H9	-2.497	-1.431	0.000
H10	-0.960	-1.497	0.883
H11	0.074	2.108	0.000
H12	2.699	-0.672	-0.928
H13	2.699	-0.672	0.928

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5270	1.5127	2.5106	3.7043	1.0995	1.0995	2.1743	2.1710	2.1743	2.2237	4.3459	4.3459
C2	1.5270		2.5597	2.9308	3.7436	2.1652	2.1652	1.0948	1.0945	1.0948	3.5415	4.2802	4.2802
C3	1.5127	2.5597		1.3079	2.6155	2.1293	2.1293	2.8333	3.4981	2.8333	1.0919	3.3173	3.3173
C4	2.5106	2.9308	1.3079		1.3076	3.2072	3.2072	2.8959	4.0124	2.8959	2.0609	2.0939	2.0939
C5	3.7043	3.7436	2.6155	1.3076		4.4093	4.4093	3.4830	4.8310	3.4830	3.2763	1.0889	1.0889
H6	1.0995	2.1652	2.1293	3.2072	4.4093		1.7492	3.0805	2.4968	2.5301	2.5305	5.1949	4.8723
H7	1.0995	2.1652	2.1293	3.2072	4.4093	1.7492		2.5301	2.4968	3.0805	2.5305	4.8723	5.1949
H8	2.1743	1.0948	2.8333	2.8959	3.4830	3.0805	2.5301		1.7742	1.7655	3.8525	3.7506	4.1647
H9	2.1710	1.0945	3.4981	4.0124	4.8310	2.4968	2.4968	1.7742		1.7742	4.3743	5.3327	5.3327
H10	2.1743	1.0948	2.8333	2.8959	3.4830	2.5301	3.0805	1.7655	1.7742		3.8525	4.1647	3.7506
H11	2.2237	3.5415	1.0919	2.0609	3.2763	2.5305	2.5305	3.8525	4.3743	3.8525		3.9348	3.9348
H12	4.3459	4.2802	3.3173	2.0939	1.0889	5.1949	4.8723	3.7506	5.3327	4.1647	3.9348		1.8567
H13	4.3459	4.2802	3.3173	2.0939	1.0889	4.8723	5.1949	4.1647	5.3327	3.7506	3.9348	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.983	C1	C2	H9	110.732
C1	C2	H10	110.983	C1	C3	C4	125.611
C1	C3	H11	116.308	C2	C1	C3	114.721
C2	C1	H6	109.979	C2	C1	H7	109.979
C3	C1	H6	108.164	C3	C1	H7	108.164
C3	C4	C5	179.725	C4	C3	H11	118.081
C4	C5	H12	121.513	C4	C5	H13	121.513
H6	C1	H7	105.398	H8	C2	H9	108.271
H8	C2	H10	107.478	H9	C2	H10	108.271
H12	C5	H13	116.974

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.034
2	C	-0.525
3	C	-0.571
4	C	0.940
5	C	-0.887
6	H	0.106
7	H	0.106
8	H	0.180
9	H	0.010
10	H	0.180
11	H	0.084
12	H	0.171
13	H	0.171

	x	y	z	Total
	-0.520	0.018	0.000	0.520
CHELPG
AIM
ESP

	x	y	z
x	13.310	-1.729	0.000
y	-1.729	9.452	0.000
z	0.000	0.000	7.474

<r²>	145.274
(<r²>)^1/2	12.053

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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