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	hartrees
Energy at 0K	-231.537068
Energy at 298.15K	-231.540711
HF Energy	-230.637662
Nuclear repulsion energy	174.556712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3295	3121	0.00
2	A_g	3198	3029	0.00
3	A_g	3188	3020	0.00
4	A_g	2230	2112	0.00
5	A_g	1650	1562	0.00
6	A_g	1453	1376	0.00
7	A_g	1335	1264	0.00
8	A_g	1101	1043	0.00
9	A_g	723	685	0.00
10	A_g	526	499	0.00
11	A_g	219	208	0.00
12	A_u	1000	947	56.59
13	A_u	904	856	85.60
14	A_u	671	636	11.64
15	A_u	178	168	7.25
16	A_u	39	37	0.08
17	B_g	997	944	0.00
18	B_g	904	856	0.00
19	B_g	647	613	0.00
20	B_g	266	251	0.00
21	B_u	3295	3121	14.89
22	B_u	3198	3029	20.22
23	B_u	3188	3020	6.87
24	B_u	1678	1589	30.92
25	B_u	1475	1397	6.14
26	B_u	1332	1262	4.45
27	B_u	1234	1169	17.75
28	B_u	1029	975	0.60
29	B_u	532	504	6.87
30	B_u	109	103	2.41

Atom	x (Å)	y (Å)
C1	0.000	0.613
C2	0.000	-0.613
C3	0.000	2.037
C4	0.000	-2.037
C5	1.122	2.782
C6	-1.122	-2.782
H7	-0.970	2.531
H8	0.970	-2.531
H9	2.105	2.323
H10	1.068	3.864
H11	-2.105	-2.323
H12	-1.068	-3.864

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2267	1.4236	2.6503	2.4414	3.5756	2.1492	3.2909	2.7115	3.4221	3.6126	4.6034
C2	1.2267		2.6503	1.4236	3.5756	2.4414	3.2909	2.1492	3.6126	4.6034	2.7115	3.4221
C3	1.4236	2.6503		4.0739	1.3467	4.9475	1.0884	4.6702	2.1241	2.1168	4.8412	5.9973
C4	2.6503	1.4236	4.0739		4.9475	1.3467	4.6702	1.0884	4.8412	5.9973	2.1241	2.1168
C5	2.4414	3.5756	1.3467	4.9475		5.9988	2.1065	5.3153	1.0846	1.0841	6.0388	6.9977
C6	3.5756	2.4414	4.9475	1.3467	5.9988		5.3153	2.1065	6.0388	6.9977	1.0846	1.0841
H7	2.1492	3.2909	1.0884	4.6702	2.1065	5.3153		5.4216	3.0814	2.4350	4.9852	6.3967
H8	3.2909	2.1492	4.6702	1.0884	5.3153	2.1065	5.4216		4.9852	6.3967	3.0814	2.4350
H9	2.7115	3.6126	2.1241	4.8412	1.0846	6.0388	3.0814	4.9852		1.8577	6.2691	6.9534
H10	3.4221	4.6034	2.1168	5.9973	1.0841	6.9977	2.4350	6.3967	1.8577		6.9534	8.0187
H11	3.6126	2.7115	4.8412	2.1241	6.0388	1.0846	4.9852	3.0814	6.2691	6.9534		1.8577
H12	4.6034	3.4221	5.9973	2.1168	6.9977	1.0841	6.3967	2.4350	6.9534	8.0187	1.8577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.574
C1	C3	H7	117.025	C2	C1	C3	180.000
C2	C4	C6	123.574	C2	C4	H8	117.025
C3	C5	H9	121.398	C3	C5	H10	120.728
C4	C6	H11	121.398	C4	C6	H12	120.728
C5	C3	H7	119.402	C6	C4	H8	119.402
H9	C5	H10	117.875	H11	C6	H12	117.875

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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