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	hartrees
Energy at 0K	-194.265535
Energy at 298.15K	-194.272877
Nuclear repulsion energy	154.464232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3129	4.91
2	A	3066	3033	1.21
3	A	3055	3022	35.87
4	A	3052	3019	5.79
5	A	3040	3006	2.07
6	A	3034	3001	1.44
7	A	2948	2916	19.23
8	A	1700	1681	22.88
9	A	1646	1628	7.13
10	A	1411	1395	9.68
11	A	1383	1368	16.52
12	A	1337	1322	6.86
13	A	1272	1259	3.24
14	A	1266	1253	0.53
15	A	1229	1215	0.71
16	A	1186	1173	1.76
17	A	1106	1094	0.83
18	A	956	945	14.95
19	A	881	871	11.08
20	A	481	475	0.00
21	A	437	432	0.28
22	A	187	185	1.93
23	A	3002	2969	6.47
24	A	1392	1377	9.98
25	A	1011	1000	0.15
26	A	1004	994	41.87
27	A	938	927	15.61
28	A	883	873	32.72
29	A	823	814	11.97
30	A	633	627	2.38
31	A	265	262	2.01
32	A	216	213	0.16
33	A	140	138	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	-2.378	0.818	0.000
C2	-1.393	-0.080	0.000
C3	0.000	0.247	0.000
C4	0.984	-0.656	0.000
C5	2.421	-0.340	0.000
H6	-2.157	1.889	0.000
H7	-3.428	0.523	0.000
H8	-1.638	-1.150	0.000
H9	0.259	1.316	0.000
H10	0.703	-1.717	0.000
H11	2.594	0.745	0.000
H12	2.930	-0.769	0.879
H13	2.930	-0.769	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3334	2.4455	3.6709	4.9369	1.0936	1.0903	2.1028	2.6831	3.9898	4.9728	5.6092	5.6092
C2	1.3334		1.4306	2.4453	3.8226	2.1125	2.1225	1.0976	2.1621	2.6590	4.0714	4.4642	4.4642
C3	2.4455	1.4306		1.3358	2.4915	2.7107	3.4386	2.1530	1.0989	2.0867	2.6416	3.2233	3.2233
C4	3.6709	2.4453	1.3358		1.4713	4.0427	4.5664	2.6678	2.1007	1.0980	2.1345	2.1380	2.1380
C5	4.9369	3.8226	2.4915	1.4713		5.0922	5.9121	4.1388	2.7237	2.2020	1.0992	1.1026	1.1026
H6	1.0936	2.1125	2.7107	4.0427	5.0922		1.8655	3.0833	2.4828	4.6027	4.8872	5.8064	5.8064
H7	1.0903	2.1225	3.4386	4.5664	5.9121	1.8655		2.4502	3.7704	4.6988	6.0260	6.5465	6.5465
H8	2.1028	1.0976	2.1530	2.6678	4.1388	3.0833	2.4502		3.1105	2.4081	4.6370	4.6666	4.6666
H9	2.6831	2.1621	1.0989	2.1007	2.7237	2.4828	3.7704	3.1105		3.0652	2.4044	3.5006	3.5006
H10	3.9898	2.6590	2.0867	1.0980	2.2020	4.6027	4.6988	2.4081	3.0652		3.1051	2.5749	2.5749
H11	4.9728	4.0714	2.6416	2.1345	1.0992	4.8872	6.0260	4.6370	2.4044	3.1051		1.7831	1.7831
H12	5.6092	4.4642	3.2233	2.1380	1.1026	5.8064	6.5465	4.6666	3.5006	2.5749	1.7831		1.7587
H13	5.6092	4.4642	3.2233	2.1380	1.1026	5.8064	6.5465	4.6666	3.5006	2.5749	1.7831	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.406	C1	C2	H8	119.451
C2	C1	H6	120.700	C2	C1	H7	121.950
C2	C3	C4	124.205	C2	C3	H9	116.850
C3	C2	H8	116.143	C3	C4	C5	125.064
C3	C4	H10	117.713	C4	C3	H9	118.945
C4	C5	H11	111.447	C4	C5	H12	111.525
C4	C5	H13	111.525	C5	C4	H10	117.223
H6	C1	H7	117.349	H11	C5	H12	108.158
H11	C5	H13	108.158	H12	C5	H13	105.782

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)

using model chemistry: LSDA/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	-0.307
2	C	-0.049
3	C	-0.074
4	C	-0.135
5	C	-0.319
6	H	0.108
7	H	0.115
8	H	0.106
9	H	0.095
10	H	0.111
11	H	0.108
12	H	0.120
13	H	0.120

	x	y	z	Total
	0.747	-0.254	0.000	0.789
CHELPG
AIM
ESP

	x	y	z
x	15.560	-2.803	0.000
y	-2.803	9.417	0.000
z	0.000	0.000	5.617

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H8 (1,3-Pentadiene, (E)-)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)