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	hartrees
Energy at 0K	-230.987167
Energy at 298.15K	-230.990894
HF Energy	-230.516246
Nuclear repulsion energy	174.068595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3329	3114	0.00
2	A_g	3249	3038	0.00
3	A_g	3232	3023	0.00
4	A_g	2409	2253	0.00
5	A_g	1747	1634	0.00
6	A_g	1532	1432	0.00
7	A_g	1407	1316	0.00
8	A_g	1162	1086	0.00
9	A_g	748	699	0.00
10	A_g	575	538	0.00
11	A_g	253	236	0.00
12	A_u	1062	993	39.57
13	A_u	1008	942	112.43
14	A_u	713	667	7.41
15	A_u	174	162	6.41
16	A_u	30	28	0.05
17	B_g	1059	991	0.00
18	B_g	1007	942	0.00
19	B_g	690	645	0.00
20	B_g	171	160	0.00
21	B_u	3329	3114	36.32
22	B_u	3246	3036	22.05
23	B_u	3232	3023	15.65
24	B_u	1768	1654	22.45
25	B_u	1545	1445	3.73
26	B_u	1405	1314	4.11
27	B_u	1255	1174	25.56
28	B_u	1063	994	0.21
29	B_u	557	521	5.67
30	B_u	115	108	2.41

Atom	x (Å)	y (Å)
C1	0.000	0.608
C2	0.000	-0.608
C3	0.000	2.049
C4	0.000	-2.049
C5	1.108	2.806
C6	-1.108	-2.806
H7	-0.975	2.528
H8	0.975	-2.528
H9	2.102	2.372
H10	1.048	3.888
H11	-2.102	-2.372
H12	-1.048	-3.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2156	1.4417	2.6573	2.4622	3.5896	2.1538	3.2841	2.7442	3.4431	3.6467	4.6159
C2	1.2156		2.6573	1.4417	3.5896	2.4622	3.2841	2.1538	3.6467	4.6159	2.7442	3.4431
C3	1.4417	2.6573		4.0989	1.3422	4.9807	1.0863	4.6804	2.1263	2.1158	4.8959	6.0288
C4	2.6573	1.4417	4.0989		4.9807	1.3422	4.6804	1.0863	4.8959	6.0288	2.1263	2.1158
C5	2.4622	3.5896	1.3422	4.9807		6.0346	2.1020	5.3362	1.0839	1.0830	6.0929	7.0327
C6	3.5896	2.4622	4.9807	1.3422	6.0346		5.3362	2.1020	6.0929	7.0327	1.0839	1.0830
H7	2.1538	3.2841	1.0863	4.6804	2.1020	5.3362		5.4194	3.0807	2.4372	5.0284	6.4162
H8	3.2841	2.1538	4.6804	1.0863	5.3362	2.1020	5.4194		5.0284	6.4162	3.0807	2.4372
H9	2.7442	3.6467	2.1263	4.8959	1.0839	6.0929	3.0807	5.0284		1.8457	6.3388	7.0076
H10	3.4431	4.6159	2.1158	6.0288	1.0830	7.0327	2.4372	6.4162	1.8457		7.0076	8.0527
H11	3.6467	2.7442	4.8959	2.1263	6.0929	1.0839	5.0284	3.0807	6.3388	7.0076		1.8457
H12	4.6159	3.4431	6.0288	2.1158	7.0327	1.0830	6.4162	2.4372	7.0076	8.0527	1.8457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.325
C1	C3	H7	116.150	C2	C1	C3	180.000
C2	C4	C6	124.325	C2	C4	H8	116.150
C3	C5	H9	122.072	C3	C5	H10	121.112
C4	C6	H11	122.072	C4	C6	H12	121.112
C5	C3	H7	119.525	C6	C4	H8	119.525
H9	C5	H10	116.816	H11	C6	H12	116.816

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

using model chemistry: CID/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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All results from a given calculation for C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: CID/6-31G

States and conformations

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