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	hartrees
Energy at 0K	-230.753724
Energy at 298.15K
HF Energy	-230.753724
Nuclear repulsion energy	175.206796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3108	0.00
2	A_g	3145	3015	0.00
3	A_g	3121	2992	0.00
4	A_g	2381	2283	0.00
5	A_g	1695	1625	0.00
6	A_g	1490	1428	0.00
7	A_g	1360	1304	0.00
8	A_g	1127	1081	0.00
9	A_g	726	696	0.00
10	A_g	575	552	0.00
11	A_g	239	229	0.00
12	A_u	1040	997	1.66
13	A_u	998	957	159.53
14	A_u	701	672	13.37
15	A_u	163	157	7.22
16	A_u	70i	67i	0.02
17	B_g	1038	995	0.00
18	B_g	995	954	0.00
19	B_g	758	727	0.00
20	B_g	409	393	0.00
21	B_u	3242	3108	6.68
22	B_u	3145	3015	0.32
23	B_u	3121	2992	10.31
24	B_u	1716	1645	11.63
25	B_u	1503	1441	5.50
26	B_u	1357	1301	4.55
27	B_u	1222	1172	27.71
28	B_u	1039	996	1.13
29	B_u	549	526	5.36
30	B_u	105	100	2.94

Atom	x (Å)	y (Å)
C1	0.000	0.606
C2	0.000	-0.606
C3	0.000	2.033
C4	0.000	-2.033
C5	1.115	2.771
C6	-1.115	-2.771
H7	-0.974	2.515
H8	0.974	-2.515
H9	2.096	2.312
H10	1.070	3.853
H11	-2.096	-2.312
H12	-1.070	-3.853

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2111	1.4277	2.6388	2.4357	3.5559	2.1434	3.2688	2.7028	3.4197	3.5922	4.5856
C2	1.2111		2.6388	1.4277	3.5559	2.4357	3.2688	2.1434	3.5922	4.5856	2.7028	3.4197
C3	1.4277	2.6388		4.0665	1.3370	4.9319	1.0868	4.6512	2.1148	2.1115	4.8241	5.9831
C4	2.6388	1.4277	4.0665		4.9319	1.3370	4.6512	1.0868	4.8241	5.9831	2.1148	2.1115
C5	2.4357	3.5559	1.3370	4.9319		5.9738	2.1050	5.2876	1.0836	1.0833	6.0121	6.9755
C6	3.5559	2.4357	4.9319	1.3370	5.9738		5.2876	2.1050	6.0121	6.9755	1.0836	1.0833
H7	2.1434	3.2688	1.0868	4.6512	2.1050	5.2876		5.3937	3.0774	2.4440	4.9549	6.3688
H8	3.2688	2.1434	4.6512	1.0868	5.2876	2.1050	5.3937		4.9549	6.3688	3.0774	2.4440
H9	2.7028	3.5922	2.1148	4.8241	1.0836	6.0121	3.0774	4.9549		1.8520	6.2411	6.9307
H10	3.4197	4.5856	2.1115	5.9831	1.0833	6.9755	2.4440	6.3688	1.8520		6.9307	7.9985
H11	3.5922	2.7028	4.8241	2.1148	6.0121	1.0836	4.9549	3.0774	6.2411	6.9307		1.8520
H12	4.5856	3.4197	5.9831	2.1115	6.9755	1.0833	6.3688	2.4440	6.9307	7.9985	1.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.491
C1	C3	H7	116.296	C2	C1	C3	180.000
C2	C4	C6	123.491	C2	C4	H8	116.296
C3	C5	H9	121.421	C3	C5	H10	121.134
C4	C6	H11	121.421	C4	C6	H12	121.134
C5	C3	H7	120.213	C6	C4	H8	120.213
H9	C5	H10	117.445	H11	C6	H12	117.445

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

using model chemistry: M06-2X/3-21G

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	-0.100
2	C	-0.100
3	C	-0.210
4	C	-0.210
5	C	-0.354
6	C	-0.354
7	H	0.239
8	H	0.239
9	H	0.215
10	H	0.209
11	H	0.215
12	H	0.209

	x	y	z
x	8.269	3.928	0.000
y	3.928	17.047	0.000
z	0.000	0.000	2.277

<r²>	247.670
(<r²>)^1/2	15.738

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

using model chemistry: M06-2X/3-21G

States and conformations

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