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	hartrees
Energy at 0K	-232.046803
Energy at 298.15K	-232.050681
HF Energy	-232.046803
Nuclear repulsion energy	174.998849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3278	3136	0.00
2	A_g	3187	3049	0.00
3	A_g	3165	3028	0.00
4	A_g	2318	2217	0.00
5	A_g	1674	1601	0.00
6	A_g	1451	1389	0.00
7	A_g	1333	1275	0.00
8	A_g	1093	1046	0.00
9	A_g	731	699	0.00
10	A_g	539	515	0.00
11	A_g	226	216	0.00
12	A_u	1013	969	38.13
13	A_u	935	894	80.72
14	A_u	687	657	10.91
15	A_u	188	180	4.90
16	A_u	53	50	0.12
17	B_g	1007	964	0.00
18	B_g	935	895	0.00
19	B_g	716	685	0.00
20	B_g	390	373	0.00
21	B_u	3278	3136	17.43
22	B_u	3187	3049	9.72
23	B_u	3165	3028	24.59
24	B_u	1705	1631	24.40
25	B_u	1474	1410	4.58
26	B_u	1330	1273	3.99
27	B_u	1235	1181	18.39
28	B_u	1023	978	1.87
29	B_u	528	505	9.95
30	B_u	112	107	2.26

Atom	x (Å)	y (Å)
C1	0.000	0.609
C2	0.000	-0.609
C3	0.000	2.026
C4	0.000	-2.026
C5	1.107	2.787
C6	-1.107	-2.787
H7	-0.978	2.509
H8	0.978	-2.509
H9	2.100	2.348
H10	1.037	3.870
H11	-2.100	-2.348
H12	-1.037	-3.870

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2184	1.4169	2.6354	2.4425	3.5715	2.1367	3.2680	2.7265	3.4220	3.6270	4.5979
C2	1.2184		2.6354	1.4169	3.5715	2.4425	3.2680	2.1367	3.6270	4.5979	2.7265	3.4220
C3	1.4169	2.6354		4.0523	1.3428	4.9383	1.0904	4.6394	2.1247	2.1158	4.8521	5.9869
C4	2.6354	1.4169	4.0523		4.9383	1.3428	4.6394	1.0904	4.8521	5.9869	2.1247	2.1158
C5	2.4425	3.5715	1.3428	4.9383		5.9965	2.1028	5.2972	1.0860	1.0859	6.0536	6.9935
C6	3.5715	2.4425	4.9383	1.3428	5.9965		5.2972	2.1028	6.0536	6.9935	1.0860	1.0859
H7	2.1367	3.2680	1.0904	4.6394	2.1028	5.2972		5.3857	3.0821	2.4316	4.9850	6.3796
H8	3.2680	2.1367	4.6394	1.0904	5.2972	2.1028	5.3857		4.9850	6.3796	3.0821	2.4316
H9	2.7265	3.6270	2.1247	4.8521	1.0860	6.0536	3.0821	4.9850		1.8567	6.3002	6.9648
H10	3.4220	4.5979	2.1158	5.9869	1.0859	6.9935	2.4316	6.3796	1.8567		6.9648	8.0136
H11	3.6270	2.7265	4.8521	2.1247	6.0536	1.0860	4.9850	3.0821	6.3002	6.9648		1.8567
H12	4.5979	3.4220	5.9869	2.1158	6.9935	1.0859	6.3796	2.4316	6.9648	8.0136	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.491
C1	C3	H7	116.289	C2	C1	C3	180.000
C2	C4	C6	124.491	C2	C4	H8	116.289
C3	C5	H9	121.683	C3	C5	H10	120.827
C4	C6	H11	121.683	C4	C6	H12	120.827
C5	C3	H7	119.220	C6	C4	H8	119.220
H9	C5	H10	117.490	H11	C6	H12	117.490

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

using model chemistry: B3PW91/6-31G*

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	0.027
2	C	0.027
3	C	-0.224
4	C	-0.224
5	C	-0.351
6	C	-0.351
7	H	0.190
8	H	0.190
9	H	0.183
10	H	0.176
11	H	0.183
12	H	0.176

	x	y	z
x	9.023	4.459	0.000
y	4.459	19.857	0.000
z	0.000	0.000	3.190

<r²>	248.311
(<r²>)^1/2	15.758

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

using model chemistry: B3PW91/6-31G*

States and conformations

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