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	hartrees
Energy at 0K	-232.085077
Energy at 298.15K	-232.088984
HF Energy	-232.085077
Nuclear repulsion energy	175.288534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3296	3136	0.00
2	A_g	3199	3044	0.00
3	A_g	3184	3030	0.00
4	A_g	2337	2224	0.00
5	A_g	1685	1603	0.00
6	A_g	1448	1378	0.00
7	A_g	1331	1266	0.00
8	A_g	1092	1039	0.00
9	A_g	733	698	0.00
10	A_g	541	514	0.00
11	A_g	226	215	0.00
12	A_u	1019	970	36.96
13	A_u	947	901	79.40
14	A_u	690	657	10.54
15	A_u	187	178	5.03
16	A_u	53	50	0.12
17	B_g	1014	965	0.00
18	B_g	948	902	0.00
19	B_g	717	683	0.00
20	B_g	387	368	0.00
21	B_u	3296	3136	13.78
22	B_u	3199	3044	8.28
23	B_u	3184	3030	20.12
24	B_u	1716	1633	24.43
25	B_u	1471	1400	4.98
26	B_u	1328	1264	5.18
27	B_u	1235	1175	18.34
28	B_u	1024	974	1.98
29	B_u	529	504	10.13
30	B_u	112	106	2.31

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.025
C4	0.000	-2.025
C5	1.106	2.781
C6	-1.106	-2.781
H7	-0.976	2.506
H8	0.976	-2.506
H9	2.095	2.338
H10	1.039	3.862
H11	-2.095	-2.338
H12	-1.039	-3.862

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2159	1.4166	2.6325	2.4380	3.5646	2.1344	3.2635	2.7174	3.4160	3.6153	4.5892
C2	1.2159		2.6325	1.4166	3.5646	2.4380	3.2635	2.1344	3.6153	4.5892	2.7174	3.4160
C3	1.4166	2.6325		4.0492	1.3397	4.9309	1.0881	4.6348	2.1185	2.1108	4.8400	5.9777
C4	2.6325	1.4166	4.0492		4.9309	1.3397	4.6348	1.0881	4.8400	5.9777	2.1185	2.1108
C5	2.4380	3.5646	1.3397	4.9309		5.9852	2.0995	5.2887	1.0837	1.0835	6.0376	6.9805
C6	3.5646	2.4380	4.9309	1.3397	5.9852		5.2887	2.0995	6.0376	6.9805	1.0837	1.0835
H7	2.1344	3.2635	1.0881	4.6348	2.0995	5.2887		5.3791	3.0754	2.4281	4.9724	6.3689
H8	3.2635	2.1344	4.6348	1.0881	5.2887	2.0995	5.3791		4.9724	6.3689	3.0754	2.4281
H9	2.7174	3.6153	2.1185	4.8400	1.0837	6.0376	3.0754	4.9724		1.8543	6.2794	6.9475
H10	3.4160	4.5892	2.1108	5.9777	1.0835	6.9805	2.4281	6.3689	1.8543		6.9475	7.9988
H11	3.6153	2.7174	4.8400	2.1185	6.0376	1.0837	4.9724	3.0754	6.2794	6.9475		1.8543
H12	4.5892	3.4160	5.9777	2.1108	6.9805	1.0835	6.3689	2.4281	6.9475	7.9988	1.8543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.364
C1	C3	H7	116.281	C2	C1	C3	180.000
C2	C4	C6	124.364	C2	C4	H8	116.281
C3	C5	H9	121.544	C3	C5	H10	120.806
C4	C6	H11	121.544	C4	C6	H12	120.806
C5	C3	H7	119.355	C6	C4	H8	119.355
H9	C5	H10	117.649	H11	C6	H12	117.649

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

using model chemistry: mPW1PW91/6-31G**

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	-0.002
2	C	-0.002
3	C	-0.172
4	C	-0.172
5	C	-0.264
6	C	-0.264
7	H	0.155
8	H	0.155
9	H	0.144
10	H	0.139
11	H	0.144
12	H	0.139

	x	y	z
x	9.056	4.420	0.000
y	4.420	19.593	0.000
z	0.000	0.000	3.262

<r²>	247.503
(<r²>)^1/2	15.732

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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