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	hartrees
Energy at 0K	-195.193845
Energy at 298.15K	-195.201265
Nuclear repulsion energy	153.794924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3113	15.23
2	A	3193	3031	4.24
3	A	3183	3021	51.90
4	A	3176	3015	15.15
5	A	3172	3011	0.85
6	A	3156	2996	5.64
7	A	3060	2905	34.52
8	A	1771	1681	14.27
9	A	1714	1627	3.72
10	A	1520	1443	8.67
11	A	1473	1398	3.46
12	A	1438	1365	3.36
13	A	1353	1284	2.58
14	A	1337	1270	0.26
15	A	1308	1241	2.68
16	A	1228	1166	1.08
17	A	1125	1068	0.03
18	A	1000	949	10.76
19	A	920	874	5.95
20	A	486	461	0.01
21	A	450	427	0.35
22	A	196	186	1.73
23	A	3117	2959	20.55
24	A	1506	1430	7.25
25	A	1073	1018	0.33
26	A	1058	1005	35.59
27	A	995	944	7.80
28	A	929	882	39.33
29	A	851	808	6.58
30	A	650	617	1.29
31	A	261	248	2.11
32	A	214	203	0.05
33	A	138	131	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.406	0.784	0.000
C2	-1.407	-0.102	0.000
C3	0.000	0.250	0.000
C4	0.997	-0.642	0.000
C5	2.449	-0.306	0.000
H6	-2.215	1.853	0.000
H7	-3.445	0.475	0.000
H8	-1.638	-1.166	0.000
H9	0.237	1.313	0.000
H10	0.744	-1.702	0.000
H11	2.610	0.774	0.000
H12	2.954	-0.725	0.878
H13	2.954	-0.725	-0.878

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3358	2.4651	3.6907	4.9767	1.0857	1.0835	2.0959	2.6961	4.0137	5.0168	5.6374	5.6374
C2	1.3358		1.4504	2.4645	3.8618	2.1152	2.1179	1.0884	2.1693	2.6812	4.1119	4.4918	4.4918
C3	2.4651	1.4504		1.3381	2.5116	2.7341	3.4523	2.1650	1.0891	2.0888	2.6625	3.2319	3.2319
C4	3.6907	2.4645	1.3381		1.4904	4.0674	4.5807	2.6870	2.0976	1.0893	2.1467	2.1459	2.1459
C5	4.9767	3.8618	2.5116	1.4904		5.1394	5.9457	4.1769	2.7410	2.2034	1.0922	1.0956	1.0956
H6	1.0857	2.1152	2.7341	4.0674	5.1394		1.8471	3.0731	2.5109	4.6253	4.9441	5.8420	5.8420
H7	1.0835	2.1179	3.4523	4.5807	5.9457	1.8471		2.4406	3.7763	4.7213	6.0626	6.5692	6.5692
H8	2.0959	1.0884	2.1650	2.6870	4.1769	3.0731	2.4406		3.1081	2.4423	4.6704	4.6959	4.6959
H9	2.6961	2.1693	1.0891	2.0976	2.7410	2.5109	3.7763	3.1081		3.0569	2.4333	3.5073	3.5073
H10	4.0137	2.6812	2.0888	1.0893	2.2034	4.6253	4.7213	2.4423	3.0569		3.1003	2.5703	2.5703
H11	5.0168	4.1119	2.6625	2.1467	1.0922	4.9441	6.0626	4.6704	2.4333	3.1003		1.7707	1.7707
H12	5.6374	4.4918	3.2319	2.1459	1.0956	5.8420	6.5692	4.6959	3.5073	2.5703	1.7707		1.7554
H13	5.6374	4.4918	3.2319	2.1459	1.0956	5.8420	6.5692	4.6959	3.5073	2.5703	1.7707	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.390	C1	C2	H8	119.314
C2	C1	H6	121.398	C2	C1	H7	121.847
C2	C3	C4	124.152	C2	C3	H9	116.625
C3	C2	H8	116.296	C3	C4	C5	125.148
C3	C4	H10	118.386	C4	C3	H9	119.222
C4	C5	H11	111.519	C4	C5	H12	111.246
C4	C5	H13	111.246	C5	C4	H10	116.466
H6	C1	H7	116.755	H11	C5	H12	108.070
H11	C5	H13	108.070	H12	C5	H13	106.477

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

using model chemistry: B1B95/6-31G*

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	-0.390
2	C	-0.091
3	C	-0.127
4	C	-0.135
5	C	-0.537
6	H	0.156
7	H	0.160
8	H	0.148
9	H	0.142
10	H	0.149
11	H	0.172
12	H	0.176
13	H	0.176

	x	y	z	Total
	0.542	-0.202	0.000	0.578
CHELPG
AIM
ESP

	x	y	z
x	13.488	-2.711	0.000
y	-2.711	8.195	0.000
z	0.000	0.000	3.821

<r²>	172.032
(<r²>)^1/2	13.116

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

using model chemistry: B1B95/6-31G*

States and conformations

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