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	hartrees
Energy at 0K	-195.200390
Energy at 298.15K	-195.207908
Nuclear repulsion energy	155.360077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3113	14.52
2	A	3172	3034	4.04
3	A	3160	3023	5.16
4	A	3041	2909	20.41
5	A	1732	1657	1.12
6	A	1472	1408	8.00
7	A	1443	1381	0.14
8	A	1316	1259	0.33
9	A	1258	1203	0.02
10	A	1086	1039	3.15
11	A	1027	982	12.94
12	A	947	906	48.78
13	A	916	876	5.14
14	A	681	651	13.31
15	A	372	356	0.52
16	A	297	284	0.08
17	A	91	87	0.03
18	A	3255	3113	17.97
19	A	3171	3033	9.32
20	A	3160	3023	24.46
21	A	3091	2956	12.08
22	A	1718	1644	32.27
23	A	1450	1387	3.89
24	A	1326	1268	0.30
25	A	1294	1238	4.19
26	A	1171	1121	4.12
27	A	1031	986	18.70
28	A	978	935	3.29
29	A	946	905	47.71
30	A	892	853	10.46
31	A	615	588	14.12
32	A	451	431	3.15
33	A	103	99	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.658
C2	0.000	1.247	-0.181
C3	0.000	-1.247	-0.181
C4	0.958	2.172	-0.171
C5	-0.958	-2.172	-0.171
H6	-0.882	-0.009	1.309
H7	0.882	0.009	1.309
H8	-0.854	1.369	-0.845
H9	0.854	-1.369	-0.845
H10	0.905	3.052	-0.803
H11	-0.905	-3.052	-0.803
H12	1.828	2.082	0.475
H13	-1.828	-2.082	0.475

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5026	1.5026	2.5149	2.5149	1.0966	1.0966	2.2053	2.2053	3.5030	3.5030	2.7762	2.7762
C2	1.5026		2.4935	1.3323	3.5509	2.1386	2.1285	1.0889	2.8310	2.1135	4.4370	2.1134	3.8533
C3	1.5026	2.4935		3.5509	1.3323	2.1285	2.1386	2.8310	1.0889	4.4370	2.1135	3.8533	2.1134
C4	2.5149	1.3323	3.5509		4.7486	3.2149	2.6227	2.0936	3.6067	1.0847	5.5828	1.0868	5.1259
C5	2.5149	3.5509	1.3323	4.7486		2.6227	3.2149	3.6067	2.0936	5.5828	1.0847	5.1259	1.0868
H6	1.0966	2.1386	2.1285	3.2149	2.6227		1.7649	2.5572	3.0833	4.1263	3.7049	3.5227	2.4264
H7	1.0966	2.1285	2.1386	2.6227	3.2149	1.7649		3.0833	2.5572	3.7049	4.1263	2.4264	3.5227
H8	2.2053	1.0889	2.8310	2.0936	3.6067	2.5572	3.0833		3.2277	2.4349	4.4219	3.0725	3.8208
H9	2.2053	2.8310	1.0889	3.6067	2.0936	3.0833	2.5572	3.2277		4.4219	2.4349	3.8208	3.0725
H10	3.5030	2.1135	4.4370	1.0847	5.5828	4.1263	3.7049	2.4349	4.4219		6.3670	1.8509	5.9547
H11	3.5030	4.4370	2.1135	5.5828	1.0847	3.7049	4.1263	4.4219	2.4349	6.3670		5.9547	1.8509
H12	2.7762	2.1134	3.8533	1.0868	5.1259	3.5227	2.4264	3.0725	3.8208	1.8509	5.9547		5.5402
H13	2.7762	3.8533	2.1134	5.1259	1.0868	2.4264	3.5227	3.8208	3.0725	5.9547	1.8509	5.5402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.925	C1	C2	H8	115.715
C1	C3	C5	124.925	C1	C3	H9	115.715
C2	C1	C3	112.146	C2	C1	H6	109.746
C2	C1	H7	108.956	C2	C4	H10	121.619
C2	C4	H12	121.440	C3	C1	H6	108.956
C3	C1	H7	109.746	C3	C5	H11	121.619
C3	C5	H13	121.440	C4	C2	H8	119.355
C5	C3	H9	119.355	H6	C1	H7	107.164
H10	C4	H12	116.941	H11	C5	H13	116.941

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

using model chemistry: B1B95/6-31+G**

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	-0.408
2	C	0.048
3	C	0.048
4	C	-0.437
5	C	-0.437
6	H	0.161
7	H	0.161
8	H	0.147
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.138
13	H	0.138

	x	y	z
x	9.131	2.860	0.000
y	2.860	11.494	0.000
z	0.000	0.000	7.053

<r²>	158.653
(<r²>)^1/2	12.596

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

using model chemistry: B1B95/6-31+G**

States and conformations

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