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	hartrees
Energy at 0K	-231.954243
Energy at 298.15K	-231.946380
HF Energy	-230.598172
Nuclear repulsion energy	175.922883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3433	3235	0.00
2	A_g	3361	3166	0.00
3	A_g	3344	3151	0.00
4	A_g	2529	2383	0.00
5	A_g	1836	1730	0.00
6	A_g	1573	1482	0.00
7	A_g	1443	1360	0.00
8	A_g	1186	1117	0.00
9	A_g	776	731	0.00
10	A_g	592	558	0.00
11	A_g	259	244	0.00
12	A_u	1124	1059	26.23
13	A_u	1089	1026	104.18
14	A_u	753	710	9.61
15	A_u	199	187	6.27
16	A_u	38	36	0.12
17	B_g	1122	1057	0.00
18	B_g	1088	1025	0.00
19	B_g	791	746	0.00
20	B_g	428	404	0.00
21	B_u	3433	3235	29.37
22	B_u	3360	3166	29.28
23	B_u	3344	3151	13.35
24	B_u	1857	1750	17.35
25	B_u	1587	1496	5.14
26	B_u	1439	1356	10.70
27	B_u	1282	1208	27.18
28	B_u	1088	1025	0.12
29	B_u	568	535	10.37
30	B_u	122	115	2.69

Atom	x (Å)	y (Å)
C1	0.000	0.614
C2	0.000	-0.614
C3	0.000	2.037
C4	0.000	-2.037
C5	1.121	2.780
C6	-1.121	-2.780
H7	-0.970	2.532
H8	0.970	-2.532
H9	2.105	2.324
H10	1.070	3.863
H11	-2.105	-2.324
H12	-1.070	-3.863

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2280	1.4225	2.6505	2.4387	3.5742	2.1488	3.2917	2.7117	3.4207	3.6139	4.6032
C2	1.2280		2.6505	1.4225	3.5742	2.4387	3.2917	2.1488	3.6139	4.6032	2.7117	3.4207
C3	1.4225	2.6505		4.0730	1.3448	4.9451	1.0888	4.6699	2.1243	2.1168	4.8416	5.9958
C4	2.6505	1.4225	4.0730		4.9451	1.3448	4.6699	1.0888	4.8416	5.9958	2.1243	2.1168
C5	2.4387	3.5742	1.3448	4.9451		5.9947	2.1052	5.3136	1.0848	1.0844	6.0374	6.9949
C6	3.5742	2.4387	4.9451	1.3448	5.9947		5.3136	2.1052	6.0374	6.9949	1.0848	1.0844
H7	2.1488	3.2917	1.0888	4.6699	2.1052	5.3136		5.4219	3.0817	2.4357	4.9861	6.3955
H8	3.2917	2.1488	4.6699	1.0888	5.3136	2.1052	5.4219		4.9861	6.3955	3.0817	2.4357
H9	2.7117	3.6139	2.1243	4.8416	1.0848	6.0374	3.0817	4.9861		1.8552	6.2705	6.9537
H10	3.4207	4.6032	2.1168	5.9958	1.0844	6.9949	2.4357	6.3955	1.8552		6.9537	8.0170
H11	3.6139	2.7117	4.8416	2.1243	6.0374	1.0848	4.9861	3.0817	6.2705	6.9537		1.8552
H12	4.6032	3.4207	5.9958	2.1168	6.9949	1.0844	6.3955	2.4357	6.9537	8.0170	1.8552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	172.905	C1	C3	C5	123.949
C1	C3	H7	116.023	C2	C1	C3	172.905
C2	C4	C6	123.949	C2	C4	H8	116.023
C3	C5	H9	121.832	C3	C5	H10	120.906
C4	C6	H11	121.832	C4	C6	H12	120.906
C5	C3	H7	120.028	C6	C4	H8	120.028
H9	C5	H10	117.262	H11	C6	H12	117.262

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

using model chemistry: G3

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: G3

States and conformations

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