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	hartrees
Energy at 0K	-37.349870
Energy at 298.15K	-37.353955
HF Energy	-37.349870
Nuclear repulsion energy	88.112115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3225	3143	0.00
2	A_g	3124	3045	0.00
3	A_g	3111	3031	0.00
4	A_g	2255	2198	0.00
5	A_g	1617	1576	0.00
6	A_g	1442	1405	0.00
7	A_g	1325	1291	0.00
8	A_g	1096	1068	0.00
9	A_g	715	697	0.00
10	A_g	550	536	0.00
11	A_g	236	230	0.00
12	A_u	1019	993	33.01
13	A_u	960	936	130.35
14	A_u	709	691	12.53
15	A_u	204	199	7.50
16	A_u	47	45	0.07
17	B_g	1015	989	0.00
18	B_g	961	936	0.00
19	B_g	787	767	0.00
20	B_g	462	450	0.00
21	B_u	3225	3143	46.16
22	B_u	3124	3044	36.66
23	B_u	3111	3032	19.29
24	B_u	1646	1604	45.12
25	B_u	1462	1424	5.51
26	B_u	1325	1291	0.83
27	B_u	1210	1179	28.79
28	B_u	1015	989	0.90
29	B_u	533	519	8.81
30	B_u	111	108	3.09

Atom	x (Å)	y (Å)
C1	0.000	0.616
C2	0.000	-0.616
C3	0.000	2.053
C4	0.000	-2.053
C5	1.122	2.826
C6	-1.122	-2.826
H7	-0.979	2.536
H8	0.979	-2.536
H9	2.118	2.389
H10	1.047	3.911
H11	-2.118	-2.389
H12	-1.047	-3.911

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2321	1.4370	2.6691	2.4782	3.6200	2.1548	3.3002	2.7623	3.4572	3.6765	4.6464
C2	1.2321		2.6691	1.4370	3.6200	2.4782	3.3002	2.1548	3.6765	4.6464	2.7623	3.4572
C3	1.4370	2.6691		4.1062	1.3622	5.0062	1.0916	4.6919	2.1448	2.1324	4.9212	6.0552
C4	2.6691	1.4370	4.1062		5.0062	1.3622	4.6919	1.0916	4.9212	6.0552	2.1448	2.1324
C5	2.4782	3.6200	1.3622	5.0062		6.0807	2.1210	5.3632	1.0881	1.0877	6.1393	7.0771
C6	3.6200	2.4782	5.0062	1.3622	6.0807		5.3632	2.1210	6.1393	7.0771	1.0881	1.0877
H7	2.1548	3.3002	1.0916	4.6919	2.1210	5.3632		5.4361	3.1010	2.4488	5.0544	6.4468
H8	3.3002	2.1548	4.6919	1.0916	5.3632	2.1210	5.4361		5.0544	6.4468	3.1010	2.4488
H9	2.7623	3.6765	2.1448	4.9212	1.0881	6.1393	3.1010	5.0544		1.8613	6.3856	7.0502
H10	3.4572	4.6464	2.1324	6.0552	1.0877	7.0771	2.4488	6.4468	1.8613		7.0502	8.0971
H11	3.6765	2.7623	4.9212	2.1448	6.1393	1.0881	5.0544	3.1010	6.3856	7.0502		1.8613
H12	4.6464	3.4572	6.0552	2.1324	7.0771	1.0877	6.4468	2.4488	7.0502	8.0971	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.560
C1	C3	H7	116.227	C2	C1	C3	180.000
C2	C4	C6	124.560	C2	C4	H8	116.227
C3	C5	H9	121.766	C3	C5	H10	120.607
C4	C6	H11	121.766	C4	C6	H12	120.607
C5	C3	H7	119.213	C6	C4	H8	119.213
H9	C5	H10	117.627	H11	C6	H12	117.627

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

using model chemistry: B3LYP/CEP-121G

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	-0.202
2	C	-0.202
3	C	0.124
4	C	0.124
5	C	-0.380
6	C	-0.380
7	H	0.167
8	H	0.167
9	H	0.158
10	H	0.134
11	H	0.158
12	H	0.134

	x	y	z
x	10.078	4.988	0.000
y	4.988	21.213	0.000
z	0.000	0.000	4.368

<r²>	199.655
(<r²>)^1/2	14.130

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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