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	hartrees
Energy at 0K	-232.134273
Energy at 298.15K	-232.138177
HF Energy	-232.134273
Nuclear repulsion energy	175.676833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3270	3128	0.00
2	A_g	3176	3038	0.00
3	A_g	3164	3027	0.00
4	A_g	2325	2224	0.00
5	A_g	1668	1596	0.00
6	A_g	1438	1375	0.00
7	A_g	1323	1266	0.00
8	A_g	1088	1041	0.00
9	A_g	729	698	0.00
10	A_g	546	522	0.00
11	A_g	228	219	0.00
12	A_u	1017	973	39.03
13	A_u	952	911	88.96
14	A_u	687	657	12.32
15	A_u	179	171	7.05
16	A_u	50	48	0.14
17	B_g	1012	968	0.00
18	B_g	952	911	0.00
19	B_g	711	681	0.00
20	B_g	376	360	0.00
21	B_u	3270	3128	13.09
22	B_u	3176	3038	10.03
23	B_u	3165	3028	16.01
24	B_u	1701	1627	29.00
25	B_u	1459	1396	6.53
26	B_u	1321	1264	4.19
27	B_u	1227	1174	18.07
28	B_u	1020	976	2.00
29	B_u	530	507	10.77
30	B_u	110	106	2.73

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	0.000	-0.605
C3	0.000	2.020
C4	0.000	-2.020
C5	1.103	2.775
C6	-1.103	-2.775
H7	-0.976	2.499
H8	0.976	-2.499
H9	2.091	2.333
H10	1.034	3.855
H11	-2.091	-2.333
H12	-1.034	-3.855

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2104	1.4146	2.6250	2.4339	3.5555	2.1300	3.2536	2.7122	3.4109	3.6059	4.5790
C2	1.2104		2.6250	1.4146	3.5555	2.4339	3.2536	2.1300	3.6059	4.5790	2.7122	3.4109
C3	1.4146	2.6250		4.0395	1.3365	4.9199	1.0869	4.6225	2.1143	2.1070	4.8286	5.9655
C4	2.6250	1.4146	4.0395		4.9199	1.3365	4.6225	1.0869	4.8286	5.9655	2.1143	2.1070
C5	2.4339	3.5555	1.3365	4.9199		5.9720	2.0966	5.2752	1.0829	1.0826	6.0238	6.9663
C6	3.5555	2.4339	4.9199	1.3365	5.9720		5.2752	2.0966	6.0238	6.9663	1.0829	1.0826
H7	2.1300	3.2536	1.0869	4.6225	2.0966	5.2752		5.3648	3.0712	2.4251	4.9583	6.3543
H8	3.2536	2.1300	4.6225	1.0869	5.2752	2.0966	5.3648		4.9583	6.3543	3.0712	2.4251
H9	2.7122	3.6059	2.1143	4.8286	1.0829	6.0238	3.0712	4.9583		1.8535	6.2652	6.9325
H10	3.4109	4.5790	2.1070	5.9655	1.0826	6.9663	2.4251	6.3543	1.8535		6.9325	7.9836
H11	3.6059	2.7122	4.8286	2.1143	6.0238	1.0829	4.9583	3.0712	6.2652	6.9325		1.8535
H12	4.5790	3.4109	5.9655	2.1070	6.9663	1.0826	6.3543	2.4251	6.9325	7.9836	1.8535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.410
C1	C3	H7	116.142	C2	C1	C3	180.000
C2	C4	C6	124.410	C2	C4	H8	116.142
C3	C5	H9	121.476	C3	C5	H10	120.797
C4	C6	H11	121.476	C4	C6	H12	120.797
C5	C3	H7	119.448	C6	C4	H8	119.448
H9	C5	H10	117.727	H11	C6	H12	117.727

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

using model chemistry: mPW1PW91/6-311G**

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	0.004
2	C	0.004
3	C	-0.212
4	C	-0.212
5	C	-0.185
6	C	-0.185
7	H	0.134
8	H	0.134
9	H	0.130
10	H	0.128
11	H	0.130
12	H	0.128

	x	y	z
x	9.571	4.548	0.000
y	4.548	20.053	0.000
z	0.000	0.000	4.326

<r²>	246.855
(<r²>)^1/2	15.712

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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