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	hartrees
Energy at 0K	-230.797077
Energy at 298.15K	-230.800847
HF Energy	-230.797077
Nuclear repulsion energy	175.098332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3201	3153	0.00
2	A_g	3100	3054	0.00
3	A_g	3076	3030	0.00
4	A_g	2263	2229	0.00
5	A_g	1616	1592	0.00
6	A_g	1372	1352	0.00
7	A_g	1264	1245	0.00
8	A_g	1042	1027	0.00
9	A_g	724	714	0.00
10	A_g	525	517	0.00
11	A_g	216	213	0.00
12	A_u	962	947	39.73
13	A_u	889	876	102.42
14	A_u	663	653	17.27
15	A_u	185	182	7.68
16	A_u	56	55	0.17
17	B_g	955	941	0.00
18	B_g	889	876	0.00
19	B_g	705	694	0.00
20	B_g	391	386	0.00
21	B_u	3201	3153	4.97
22	B_u	3100	3054	0.54
23	B_u	3076	3030	14.16
24	B_u	1662	1637	40.99
25	B_u	1406	1385	6.94
26	B_u	1268	1249	4.35
27	B_u	1213	1195	10.47
28	B_u	983	968	4.32
29	B_u	511	503	10.52
30	B_u	107	106	3.01

Atom	x (Å)	y (Å)
C1	0.000	0.614
C2	0.000	-0.614
C3	0.000	2.016
C4	0.000	-2.016
C5	1.110	2.779
C6	-1.110	-2.779
H7	-0.985	2.507
H8	0.985	-2.507
H9	2.108	2.329
H10	1.037	3.870
H11	-2.108	-2.329
H12	-1.037	-3.870

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2277	1.4017	2.6294	2.4327	3.5694	2.1335	3.2721	2.7175	3.4176	3.6198	4.6025
C2	1.2277		2.6294	1.4017	3.5694	2.4327	3.2721	2.1335	3.6198	4.6025	2.7175	3.4176
C3	1.4017	2.6294		4.0311	1.3467	4.9210	1.1002	4.6281	2.1310	2.1250	4.8289	5.9765
C4	2.6294	1.4017	4.0311		4.9210	1.3467	4.6281	1.1002	4.8289	5.9765	2.1310	2.1250
C5	2.4327	3.5694	1.3467	4.9210		5.9842	2.1117	5.2868	1.0948	1.0939	6.0366	6.9870
C6	3.5694	2.4327	4.9210	1.3467	5.9842		5.2868	2.1117	6.0366	6.9870	1.0948	1.0939
H7	2.1335	3.2721	1.1002	4.6281	2.1117	5.2868		5.3860	3.0974	2.4386	4.9644	6.3771
H8	3.2721	2.1335	4.6281	1.1002	5.2868	2.1117	5.3860		4.9644	6.3771	3.0974	2.4386
H9	2.7175	3.6198	2.1310	4.8289	1.0948	6.0366	3.0974	4.9644		1.8766	6.2824	6.9514
H10	3.4176	4.6025	2.1250	5.9765	1.0939	6.9870	2.4386	6.3771	1.8766		6.9514	8.0136
H11	3.6198	2.7175	4.8289	2.1310	6.0366	1.0948	4.9644	3.0974	6.2824	6.9514		1.8766
H12	4.6025	3.4176	5.9765	2.1250	6.9870	1.0939	6.3771	2.4386	6.9514	8.0136	1.8766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.522
C1	C3	H7	116.509	C2	C1	C3	180.000
C2	C4	C6	124.522	C2	C4	H8	116.509
C3	C5	H9	121.225	C3	C5	H10	120.724
C4	C6	H11	121.225	C4	C6	H12	120.724
C5	C3	H7	118.970	C6	C4	H8	118.970
H9	C5	H10	118.051	H11	C6	H12	118.051

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

using model chemistry: LSDA/6-31+G**

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	0.124
2	C	0.124
3	C	-0.224
4	C	-0.224
5	C	-0.437
6	C	-0.437
7	H	0.187
8	H	0.187
9	H	0.178
10	H	0.171
11	H	0.178
12	H	0.171

	x	y	z
x	10.582	4.911	0.000
y	4.911	23.396	0.000
z	0.000	0.000	6.155

<r²>	248.191
(<r²>)^1/2	15.754

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

using model chemistry: LSDA/6-31+G**

States and conformations

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