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	hartrees
Energy at 0K	-232.102711
Energy at 298.15K	-232.106408
HF Energy	-232.102711
Nuclear repulsion energy	174.847965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3286	3149	0.00
2	A_g	3185	3052	0.00
3	A_g	3176	3044	0.00
4	A_g	2325	2228	0.00
5	A_g	1664	1594	0.00
6	A_g	1428	1368	0.00
7	A_g	1314	1259	0.00
8	A_g	1074	1029	0.00
9	A_g	721	691	0.00
10	A_g	491	471	0.00
11	A_g	198	190	0.00
12	A_u	1003	962	33.52
13	A_u	956	916	84.81
14	A_u	686	657	11.58
15	A_u	169	162	7.40
16	A_u	47	46	0.16
17	B_g	999	958	0.00
18	B_g	956	916	0.00
19	B_g	693	664	0.00
20	B_g	301	289	0.00
21	B_u	3286	3149	10.33
22	B_u	3185	3052	11.52
23	B_u	3176	3044	10.93
24	B_u	1698	1627	40.44
25	B_u	1451	1391	6.91
26	B_u	1312	1257	3.92
27	B_u	1225	1174	15.14
28	B_u	1014	972	1.31
29	B_u	522	500	13.18
30	B_u	108	104	2.77

Atom	x (Å)	y (Å)
C1	0.000	0.610
C2	0.000	-0.610
C3	0.000	2.029
C4	0.000	-2.029
C5	1.108	2.787
C6	-1.108	-2.787
H7	-0.980	2.512
H8	0.980	-2.512
H9	2.102	2.343
H10	1.037	3.873
H11	-2.102	-2.343
H12	-1.037	-3.873

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2199	1.4189	2.6388	2.4430	3.5733	2.1395	3.2720	2.7245	3.4241	3.6250	4.6015
C2	1.2199		2.6388	1.4189	3.5733	2.4430	3.2720	2.1395	3.6250	4.6015	2.7245	3.4241
C3	1.4189	2.6388		4.0578	1.3427	4.9419	1.0925	4.6453	2.1254	2.1160	4.8513	5.9925
C4	2.6388	1.4189	4.0578		4.9419	1.3427	4.6453	1.0925	4.8513	5.9925	2.1254	2.1160
C5	2.4430	3.5733	1.3427	4.9419		5.9987	2.1061	5.3006	1.0885	1.0882	6.0520	6.9973
C6	3.5733	2.4430	4.9419	1.3427	5.9987		5.3006	2.1061	6.0520	6.9973	1.0885	1.0882
H7	2.1395	3.2720	1.0925	4.6453	2.1061	5.3006		5.3924	3.0865	2.4336	4.9832	6.3852
H8	3.2720	2.1395	4.6453	1.0925	5.3006	2.1061	5.3924		4.9832	6.3852	3.0865	2.4336
H9	2.7245	3.6250	2.1254	4.8513	1.0885	6.0520	3.0865	4.9832		1.8637	6.2959	6.9642
H10	3.4241	4.6015	2.1160	5.9925	1.0882	6.9973	2.4336	6.3852	1.8637		6.9642	8.0193
H11	3.6250	2.7245	4.8513	2.1254	6.0520	1.0885	4.9832	3.0865	6.2959	6.9642		1.8637
H12	4.6015	3.4241	5.9925	2.1160	6.9973	1.0882	6.3852	2.4336	6.9642	8.0193	1.8637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.387
C1	C3	H7	116.235	C2	C1	C3	180.000
C2	C4	C6	124.387	C2	C4	H8	116.235
C3	C5	H9	121.551	C3	C5	H10	120.662
C4	C6	H11	121.551	C4	C6	H12	120.662
C5	C3	H7	119.378	C6	C4	H8	119.378
H9	C5	H10	117.786	H11	C6	H12	117.786

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

using model chemistry: mPW1PW91/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	-0.140
2	C	-0.140
3	C	1.021
4	C	1.021
5	C	0.473
6	C	0.473
7	H	-0.568
8	H	-0.568
9	H	-0.393
10	H	-0.393
11	H	-0.393
12	H	-0.393

	x	y	z
x	10.846	4.568	0.000
y	4.568	21.866	0.000
z	0.000	0.000	7.092

<r²>	249.270
(<r²>)^1/2	15.788

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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