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	hartrees
Energy at 0K	-233.434435
Energy at 298.15K	-233.441509
HF Energy	-233.434435
Nuclear repulsion energy	193.371029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3127	0.00
2	A_g	3160	3041	0.00
3	A_g	3151	3033	0.00
4	A_g	3141	3023	0.00
5	A_g	1686	1623	0.00
6	A_g	1632	1571	0.00
7	A_g	1444	1390	0.00
8	A_g	1334	1284	0.00
9	A_g	1316	1267	0.00
10	A_g	1226	1180	0.00
11	A_g	944	909	0.00
12	A_g	441	424	0.00
13	A_g	341	328	0.00
14	A_u	1055	1015	80.19
15	A_u	961	925	6.96
16	A_u	921	886	92.86
17	A_u	704	678	14.77
18	A_u	251	242	1.60
19	A_u	99	95	0.69
20	B_g	1020	982	0.00
21	B_g	924	889	0.00
22	B_g	890	857	0.00
23	B_g	610	587	0.00
24	B_g	226	217	0.00
25	B_u	3249	3128	31.57
26	B_u	3160	3041	14.81
27	B_u	3155	3036	65.96
28	B_u	3143	3025	0.26
29	B_u	1684	1621	33.84
30	B_u	1480	1425	2.00
31	B_u	1329	1280	3.98
32	B_u	1286	1237	3.45
33	B_u	1162	1118	4.80
34	B_u	980	943	3.50
35	B_u	531	511	6.30
36	B_u	142	137	1.91

Atom	x (Å)	y (Å)
C1	-0.002	0.678
C2	0.002	-0.678
C3	1.200	1.500
C4	-1.200	-1.500
C5	1.200	2.848
C6	-1.200	-2.848
H7	0.953	-1.212
H8	-0.953	1.212
H9	2.148	0.963
H10	-2.148	-0.963
H11	2.123	3.419
H12	-2.123	-3.419
H13	-0.274	-3.420
H14	0.274	3.420

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3555	1.4566	2.4855	2.4809	3.7235	2.1173	1.0906	2.1692	2.7010	3.4686	4.6130	4.1064	2.7558
C2	1.3555		2.4855	1.4566	3.7235	2.4809	1.0906	2.1173	2.7010	2.1692	4.6130	3.4686	2.7558	4.1064
C3	1.4566	2.4855		3.8420	1.3477	4.9664	2.7230	2.1725	1.0900	4.1563	2.1292	5.9363	5.1360	2.1307
C4	2.4855	1.4566	3.8420		4.9664	1.3477	2.1725	2.7230	4.1563	1.0900	5.9363	2.1292	2.1307	5.1360
C5	2.4809	3.7235	1.3477	4.9664		6.1807	4.0670	2.7045	2.1101	5.0725	1.0856	7.0932	6.4386	1.0876
C6	3.7235	2.4809	4.9664	1.3477	6.1807		2.7045	4.0670	5.0725	2.1101	7.0932	1.0856	1.0876	6.4386
H7	2.1173	1.0906	2.7230	2.1725	4.0670	2.7045		3.0834	2.4810	3.1114	4.7758	3.7865	2.5265	4.6807
H8	1.0906	2.1173	2.1725	2.7230	2.7045	4.0670	3.0834		3.1114	2.4810	3.7865	4.7758	4.6807	2.5265
H9	2.1692	2.7010	1.0900	4.1563	2.1101	5.0725	2.4810	3.1114		4.7079	2.4560	6.1190	5.0074	3.0896
H10	2.7010	2.1692	4.1563	1.0900	5.0725	2.1101	3.1114	2.4810	4.7079		6.1190	2.4560	3.0896	5.0074
H11	3.4686	4.6130	2.1292	5.9363	1.0856	7.0932	4.7758	3.7865	2.4560	6.1190		8.0489	7.2465	1.8488
H12	4.6130	3.4686	5.9363	2.1292	7.0932	1.0856	3.7865	4.7758	6.1190	2.4560	8.0489		1.8488	7.2465
H13	4.1064	2.7558	5.1360	2.1307	6.4386	1.0876	2.5265	4.6807	5.0074	3.0896	7.2465	1.8488		6.8612
H14	2.7558	4.1064	2.1307	5.1360	1.0876	6.4386	4.6807	2.5265	3.0896	5.0074	1.8488	7.2465	6.8612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.185	C1	C2	H7	119.500
C1	C3	C5	124.383	C1	C3	H9	116.075
C2	C1	C3	124.185	C2	C1	H8	119.500
C2	C4	C6	124.383	C2	C4	H10	116.075
C3	C1	H8	116.315	C3	C5	H11	121.720
C3	C5	H14	121.706	C4	C2	H7	116.315
C4	C6	H12	121.720	C4	C6	H13	121.706
C5	C3	H9	119.541	C6	C4	H10	119.541
H11	C5	H14	116.574	H12	C6	H13	116.574

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)

using model chemistry: TPSSh/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	-0.182
2	C	-0.182
3	C	-0.028
4	C	-0.028
5	C	-0.376
6	C	-0.376
7	H	0.140
8	H	0.140
9	H	0.144
10	H	0.144
11	H	0.154
12	H	0.154
13	H	0.148
14	H	0.148

	x	y	z
x	10.892	5.271	0.000
y	5.271	24.126	0.000
z	0.000	0.000	6.662

<r²>	258.353
(<r²>)^1/2	16.073

All results from a given calculation for C6H8 ((E)-hexa-1,3,5-triene)

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

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)