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	hartrees
Energy at 0K	-232.134344
Energy at 298.15K
HF Energy	-232.134344
Nuclear repulsion energy	175.829858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3126	0.00
2	A_g	3185	3047	0.00
3	A_g	3172	3034	0.00
4	A_g	2352	2250	0.00
5	A_g	1687	1614	0.00
6	A_g	1451	1388	0.00
7	A_g	1342	1284	0.00
8	A_g	1103	1055	0.00
9	A_g	732	700	0.00
10	A_g	546	523	0.00
11	A_g	234	224	0.00
12	A_u	1009	965	25.58
13	A_u	958	916	93.25
14	A_u	679	650	12.80
15	A_u	145	138	8.26
16	A_u	57i	55i	0.10
17	B_g	1004	960	0.00
18	B_g	957	915	0.00
19	B_g	713	682	0.00
20	B_g	371	355	0.00
21	B_u	3268	3126	11.24
22	B_u	3185	3047	16.43
23	B_u	3172	3034	4.38
24	B_u	1711	1637	39.68
25	B_u	1468	1404	7.24
26	B_u	1339	1281	3.93
27	B_u	1216	1164	17.79
28	B_u	1027	982	0.30
29	B_u	534	510	11.33
30	B_u	109	104	2.83

Atom	x (Å)	y (Å)
C1	0.019	0.601
C2	-0.019	-0.601
C3	-0.019	2.021
C4	0.019	-2.021
C5	1.067	2.794
C6	-1.067	-2.794
H7	-0.999	2.485
H8	0.999	-2.485
H9	2.063	2.370
H10	0.970	3.870
H11	-2.063	-2.370
H12	-0.970	-3.870

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2027	1.4204	2.6220	2.4303	3.5644	2.1416	3.2380	2.7026	3.4042	3.6275	4.5788
C2	1.2027		2.6220	1.4204	3.5644	2.4303	3.2380	2.1416	3.6275	4.5788	2.7026	3.4042
C3	1.4204	2.6220		4.0420	1.3332	4.9274	1.0843	4.6197	2.1108	2.0968	4.8428	5.9669
C4	2.6220	1.4204	4.0420		4.9274	1.3332	4.6197	1.0843	4.8428	5.9669	2.1108	2.0968
C5	2.4303	3.5644	1.3332	4.9274		5.9813	2.0892	5.2794	1.0820	1.0803	6.0379	6.9679
C6	3.5644	2.4303	4.9274	1.3332	5.9813		5.2794	2.0892	6.0379	6.9679	1.0820	1.0803
H7	2.1416	3.2380	1.0843	4.6197	2.0892	5.2794		5.3569	3.0638	2.4073	4.9700	6.3549
H8	3.2380	2.1416	4.6197	1.0843	5.2794	2.0892	5.3569		4.9700	6.3549	3.0638	2.4073
H9	2.7026	3.6275	2.1108	4.8428	1.0820	6.0379	3.0638	4.9700		1.8556	6.2832	6.9374
H10	3.4042	4.5788	2.0968	5.9669	1.0803	6.9679	2.4073	6.3549	1.8556		6.9374	7.9789
H11	3.6275	2.7026	4.8428	2.1108	6.0379	1.0820	4.9700	3.0638	6.2832	6.9374		1.8556
H12	4.5788	3.4042	5.9669	2.0968	6.9679	1.0803	6.3549	2.4073	6.9374	7.9789	1.8556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	176.634	C1	C3	C5	123.883
C1	C3	H7	116.895	C2	C1	C3	176.634
C2	C4	C6	123.883	C2	C4	H8	116.895
C3	C5	H9	121.497	C3	C5	H10	120.278
C4	C6	H11	121.497	C4	C6	H12	120.278
C5	C3	H7	119.222	C6	C4	H8	119.222
H9	C5	H10	118.225	H11	C6	H12	118.225

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.758
2	C	0.758
3	C	-0.472
4	C	-0.472
5	C	-1.035
6	C	-1.035
7	H	0.163
8	H	0.163
9	H	0.229
10	H	0.356
11	H	0.229
12	H	0.356

	x	y	z
x	10.629	4.130	0.000
y	4.130	20.307	0.000
z	0.000	0.000	7.102

<r²>	247.099
(<r²>)^1/2	15.719

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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