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	hartrees
Energy at 0K	-232.017612
Energy at 298.15K	-232.021460
HF Energy	-232.017612
Nuclear repulsion energy	173.803896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3316	3316	0.00
2	A_g	3223	3223	0.00
3	A_g	3201	3201	0.00
4	A_g	2356	2356	0.00
5	A_g	1686	1686	0.00
6	A_g	1471	1471	0.00
7	A_g	1346	1346	0.00
8	A_g	1117	1117	0.00
9	A_g	729	729	0.00
10	A_g	543	543	0.00
11	A_g	227	227	0.00
12	A_u	1040	1040	1.38
13	A_u	1015	1015	207.19
14	A_u	699	699	16.43
15	A_u	170	170	11.01
16	A_u	12	12	0.00
17	B_g	1038	1038	0.00
18	B_g	1012	1012	0.00
19	B_g	731	731	0.00
20	B_g	392	392	0.00
21	B_u	3316	3316	39.47
22	B_u	3222	3222	35.54
23	B_u	3201	3201	9.51
24	B_u	1715	1715	44.81
25	B_u	1490	1490	10.87
26	B_u	1345	1345	1.69
27	B_u	1231	1231	34.50
28	B_u	1038	1038	3.13
29	B_u	538	538	6.35
30	B_u	108	108	3.88

Atom	x (Å)	y (Å)
C1	0.000	0.612
C2	0.000	-0.612
C3	0.000	2.047
C4	0.000	-2.047
C5	1.115	2.809
C6	-1.115	-2.809
H7	-0.977	2.527
H8	0.977	-2.527
H9	2.106	2.366
H10	1.049	3.892
H11	-2.106	-2.366
H12	-1.049	-3.892

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2234	1.4356	2.6590	2.4638	3.5975	2.1496	3.2867	2.7409	3.4439	3.6470	4.6241
C2	1.2234		2.6590	1.4356	3.5975	2.4638	3.2867	2.1496	3.6470	4.6241	2.7409	3.4439
C3	1.4356	2.6590		4.0946	1.3504	4.9823	1.0879	4.6770	2.1301	2.1220	4.8898	6.0311
C4	2.6590	1.4356	4.0946		4.9823	1.3504	4.6770	1.0879	4.8898	6.0311	2.1301	2.1220
C5	2.4638	3.5975	1.3504	4.9823		6.0439	2.1109	5.3370	1.0853	1.0852	6.0951	7.0414
C6	3.5975	2.4638	4.9823	1.3504	6.0439		5.3370	2.1109	6.0951	7.0414	1.0853	1.0852
H7	2.1496	3.2867	1.0879	4.6770	2.1109	5.3370		5.4176	3.0870	2.4429	5.0209	6.4188
H8	3.2867	2.1496	4.6770	1.0879	5.3370	2.1109	5.4176		5.0209	6.4188	3.0870	2.4429
H9	2.7409	3.6470	2.1301	4.8898	1.0853	6.0951	3.0870	5.0209		1.8564	6.3347	7.0080
H10	3.4439	4.6241	2.1220	6.0311	1.0852	7.0414	2.4429	6.4188	1.8564		7.0080	8.0615
H11	3.6470	2.7409	4.8898	2.1301	6.0951	1.0853	5.0209	3.0870	6.3347	7.0080		1.8564
H12	4.6241	3.4439	6.0311	2.1220	7.0414	1.0852	6.4188	2.4429	7.0080	8.0615	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.316
C1	C3	H7	116.140	C2	C1	C3	180.000
C2	C4	C6	124.316	C2	C4	H8	116.140
C3	C5	H9	121.596	C3	C5	H10	120.821
C4	C6	H11	121.596	C4	C6	H12	120.821
C5	C3	H7	119.544	C6	C4	H8	119.544
H9	C5	H10	117.583	H11	C6	H12	117.583

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)

using model chemistry: wB97X-D/SDD

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	-0.011
2	C	-0.011
3	C	-0.142
4	C	-0.142
5	C	-0.509
6	C	-0.509
7	H	0.224
8	H	0.224
9	H	0.224
10	H	0.214
11	H	0.224
12	H	0.214

	x	y	z
x	9.106	4.503	0.000
y	4.503	18.313	0.000
z	0.000	0.000	3.886

<r²>	252.066
(<r²>)^1/2	15.877

All results from a given calculation for C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: wB97X-D/SDD

States and conformations

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)