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	hartrees
Energy at 0K	-195.234208
Energy at 298.15K	-195.241728
Nuclear repulsion energy	154.851427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3128	12.03
2	A	3155	3044	3.96
3	A	3141	3031	4.41
4	A	3026	2920	20.75
5	A	1729	1669	1.10
6	A	1442	1392	6.19
7	A	1419	1369	0.24
8	A	1304	1259	0.14
9	A	1249	1205	0.08
10	A	1079	1041	1.65
11	A	1025	990	8.98
12	A	938	905	33.77
13	A	912	880	4.24
14	A	681	658	9.33
15	A	370	357	0.43
16	A	297	286	0.10
17	A	90	87	0.01
18	A	3241	3128	15.11
19	A	3154	3044	10.49
20	A	3141	3031	21.91
21	A	3077	2969	12.54
22	A	1715	1655	24.20
23	A	1428	1378	4.49
24	A	1317	1271	0.30
25	A	1282	1237	4.86
26	A	1165	1124	4.42
27	A	1029	993	13.24
28	A	976	942	2.87
29	A	936	904	32.46
30	A	887	856	9.81
31	A	614	592	10.26
32	A	450	434	3.06
33	A	105	101	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.663
C2	0.000	1.250	-0.177
C3	0.000	-1.250	-0.177
C4	0.963	2.174	-0.177
C5	-0.963	-2.174	-0.177
H6	-0.889	-0.008	1.319
H7	0.889	0.008	1.319
H8	-0.865	1.375	-0.840
H9	0.865	-1.375	-0.840
H10	0.906	3.059	-0.815
H11	-0.906	-3.059	-0.815
H12	1.844	2.082	0.467
H13	-1.844	-2.082	0.467

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5054	1.5054	2.5215	2.5215	1.1045	1.1045	2.2128	2.2128	3.5164	3.5164	2.7881	2.7881
C2	1.5054		2.4992	1.3348	3.5563	2.1463	2.1375	1.0972	2.8416	2.1223	4.4491	2.1232	3.8618
C3	1.5054	2.4992		3.5563	1.3348	2.1375	2.1463	2.8416	1.0972	4.4491	2.1223	3.8618	2.1232
C4	2.5215	1.3348	3.5563		4.7552	3.2286	2.6335	2.1025	3.6112	1.0931	5.5934	1.0950	5.1386
C5	2.5215	3.5563	1.3348	4.7552		2.6335	3.2286	3.6112	2.1025	5.5934	1.0931	5.1386	1.0950
H6	1.1045	2.1463	2.1375	3.2286	2.6335		1.7772	2.5635	3.0992	4.1450	3.7240	3.5439	2.4376
H7	1.1045	2.1375	2.1463	2.6335	3.2286	1.7772		3.0992	2.5635	3.7240	4.1450	2.4376	3.5439
H8	2.2128	1.0972	2.8416	2.1025	3.6112	2.5635	3.0992		3.2483	2.4446	4.4340	3.0899	3.8227
H9	2.2128	2.8416	1.0972	3.6112	2.1025	3.0992	2.5635	3.2483		4.4340	2.4446	3.8227	3.0899
H10	3.5164	2.1223	4.4491	1.0931	5.5934	4.1450	3.7240	2.4446	4.4340		6.3812	1.8651	5.9699
H11	3.5164	4.4491	2.1223	5.5934	1.0931	3.7240	4.1450	4.4340	2.4446	6.3812		5.9699	1.8651
H12	2.7881	2.1232	3.8618	1.0950	5.1386	3.5439	2.4376	3.0899	3.8227	1.8651	5.9699		5.5624
H13	2.7881	3.8618	2.1232	5.1386	1.0950	2.4376	3.5439	3.8227	3.0899	5.9699	1.8651	5.5624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.085	C1	C2	H8	115.580
C1	C3	C5	125.085	C1	C3	H9	115.580
C2	C1	C3	112.206	C2	C1	H6	109.686
C2	C1	H7	109.001	C2	C4	H10	121.563
C2	C4	H12	121.489	C3	C1	H6	109.001
C3	C1	H7	109.686	C3	C5	H11	121.563
C3	C5	H13	121.489	C4	C2	H8	119.330
C5	C3	H9	119.330	H6	C1	H7	107.131
H10	C4	H12	116.947	H11	C5	H13	116.947

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

using model chemistry: B3PW91/cc-pVDZ

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	0.025
2	C	-0.115
3	C	-0.115
4	C	-0.033
5	C	-0.033
6	H	0.041
7	H	0.041
8	H	0.018
9	H	0.018
10	H	0.043
11	H	0.043
12	H	0.034
13	H	0.034

	x	y	z
x	8.384	3.117	0.000
y	3.117	10.605	0.000
z	0.000	0.000	5.921

<r²>	158.996
(<r²>)^1/2	12.609

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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