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	hartrees
Energy at 0K	-232.170685
Energy at 298.15K	-232.174591
HF Energy	-232.170685
Nuclear repulsion energy	175.599134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	3041	0.00
2	A_g	3112	3010	0.00
3	A_g	2012	1946	0.00
4	A_g	1494	1445	0.00
5	A_g	1394	1348	0.00
6	A_g	1171	1132	0.00
7	A_g	1033	999	0.00
8	A_g	881	852	0.00
9	A_g	530	513	0.00
10	A_g	226	219	0.00
11	A_u	3190	3086	7.17
12	A_u	999	966	3.78
13	A_u	922	891	34.58
14	A_u	486	470	2.81
15	A_u	339	328	12.62
16	A_u	84	81	0.81
17	B_g	3190	3086	0.00
18	B_g	1000	967	0.00
19	B_g	888	859	0.00
20	B_g	670	648	0.00
21	B_g	290	281	0.00
22	B_u	3153	3050	5.00
23	B_u	3112	3011	31.58
24	B_u	2038	1972	116.55
25	B_u	1454	1406	0.26
26	B_u	1258	1217	19.45
27	B_u	1106	1069	3.35
28	B_u	881	853	96.53
29	B_u	532	514	34.18
30	B_u	121	117	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.328	0.657	0.000
C2	0.328	-0.657	0.000
C3	0.328	1.805	0.000
C4	-0.328	-1.805	0.000
C5	0.978	2.944	0.000
C6	-0.978	-2.944	0.000
H7	-1.421	0.671	0.000
H8	1.421	-0.671	0.000
H9	1.260	3.440	0.932
H10	1.260	3.440	-0.932
H11	-1.260	-3.440	0.932
H12	-1.260	-3.440	-0.932

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4675	1.3219	2.4614	2.6337	3.6588	1.0932	2.1950	3.3368	3.3368	4.3033	4.3033
C2	1.4675		2.4614	1.3219	3.6588	2.6337	2.1950	1.0932	4.3033	4.3033	3.3368	3.3368
C3	1.3219	2.4614		3.6685	1.3118	4.9248	2.0837	2.7062	2.1003	2.1003	5.5582	5.5582
C4	2.4614	1.3219	3.6685		4.9248	1.3118	2.7062	2.0837	5.5582	5.5582	2.1003	2.1003
C5	2.6337	3.6588	1.3118	4.9248		6.2042	3.3046	3.6417	1.0927	1.0927	6.8285	6.8285
C6	3.6588	2.6337	4.9248	1.3118	6.2042		3.6417	3.3046	6.8285	6.8285	1.0927	1.0927
H7	1.0932	2.1950	2.0837	2.7062	3.3046	3.6417		3.1420	3.9649	3.9649	4.2180	4.2180
H8	2.1950	1.0932	2.7062	2.0837	3.6417	3.3046	3.1420		4.2180	4.2180	3.9649	3.9649
H9	3.3368	4.3033	2.1003	5.5582	1.0927	6.8285	3.9649	4.2180		1.8641	7.3264	7.5599
H10	3.3368	4.3033	2.1003	5.5582	1.0927	6.8285	3.9649	4.2180	1.8641		7.5599	7.3264
H11	4.3033	3.3368	5.5582	2.1003	6.8285	1.0927	4.2180	3.9649	7.3264	7.5599		1.8641
H12	4.3033	3.3368	5.5582	2.1003	6.8285	1.0927	4.2180	3.9649	7.5599	7.3264	1.8641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.783	C1	C2	H8	117.257
C1	C3	C5	179.976	C2	C1	C3	123.783
C2	C1	H7	117.257	C2	C4	C6	179.976
C3	C1	H7	118.960	C3	C5	H9	121.464
C3	C5	H10	121.464	C4	C2	H8	118.960
C4	C6	H11	121.464	C4	C6	H12	121.464
H9	C5	H10	117.072	H11	C6	H12	117.072

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)

using model chemistry: TPSSh/aug-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	1.048
2	C	1.048
3	C	-0.569
4	C	-0.569
5	C	0.799
6	C	0.799
7	H	-0.594
8	H	-0.594
9	H	-0.342
10	H	-0.342
11	H	-0.342
12	H	-0.342

	x	y	z
x	10.476	5.586	0.000
y	5.586	22.409	0.000
z	0.000	0.000	7.594

<r²>	245.888
(<r²>)^1/2	15.681

All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)