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	hartrees
Energy at 0K	-231.983775
Energy at 298.15K	-231.987494
HF Energy	-231.983775
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	3145	0.00
2	A_g	3118	3057	0.00
3	A_g	3087	3026	0.00
4	A_g	2242	2198	0.00
5	A_g	1617	1585	0.00
6	A_g	1425	1397	0.00
7	A_g	1306	1281	0.00
8	A_g	1075	1054	0.00
9	A_g	720	705	0.00
10	A_g	509	499	0.00
11	A_g	219	215	0.00
12	A_u	979	960	36.94
13	A_u	882	865	68.82
14	A_u	666	653	9.90
15	A_u	179	176	4.42
16	A_u	51	50	0.09
17	B_g	972	953	0.00
18	B_g	884	867	0.00
19	B_g	689	676	0.00
20	B_g	377	369	0.00
21	B_u	3208	3145	28.82
22	B_u	3118	3057	15.55
23	B_u	3087	3026	37.03
24	B_u	1650	1617	28.82
25	B_u	1449	1421	4.44
26	B_u	1304	1279	2.31
27	B_u	1214	1191	13.25
28	B_u	1007	987	1.22
29	B_u	520	510	8.88
30	B_u	105	103	2.04

Atom	x (Å)	y (Å)
C1	0.016	0.614
C2	-0.016	-0.614
C3	-0.016	2.029
C4	0.016	-2.029
C5	1.080	2.823
C6	-1.080	-2.823
H7	-1.008	2.493
H8	1.008	-2.493
H9	2.087	2.406
H10	0.982	3.909
H11	-2.087	-2.406
H12	-0.982	-3.909

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2280	1.4159	2.6432	2.4523	3.6075	2.1399	3.2612	2.7387	3.4339	3.6796	4.6315
C2	1.2280		2.6432	1.4159	3.6075	2.4523	3.2612	2.1399	3.6796	4.6315	2.7387	3.4339
C3	1.4159	2.6432		4.0588	1.3530	4.9679	1.0952	4.6367	2.1360	2.1281	4.8950	6.0163
C4	2.6432	1.4159	4.0588		4.9679	1.3530	4.6367	1.0952	4.8950	6.0163	2.1360	2.1281
C5	2.4523	3.6075	1.3530	4.9679		6.0454	2.1139	5.3166	1.0900	1.0899	6.1132	7.0409
C6	3.6075	2.4523	4.9679	1.3530	6.0454		5.3166	2.1139	6.1132	7.0409	1.0900	1.0899
H7	2.1399	3.2612	1.0952	4.6367	2.1139	5.3166		5.3779	3.0960	2.4428	5.0161	6.4017
H8	3.2612	2.1399	4.6367	1.0952	5.3166	2.1139	5.3779		5.0161	6.4017	3.0960	2.4428
H9	2.7387	3.6796	2.1360	4.8950	1.0900	6.1132	3.0960	5.0161		1.8649	6.3696	7.0211
H10	3.4339	4.6315	2.1281	6.0163	1.0899	7.0409	2.4428	6.4017	1.8649		7.0211	8.0608
H11	3.6796	2.7387	4.8950	2.1360	6.1132	1.0900	5.0161	3.0960	6.3696	7.0211		1.8649
H12	4.6315	3.4339	6.0163	2.1281	7.0409	1.0899	6.4017	2.4428	7.0211	8.0608	1.8649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	176.665	C1	C3	C5	124.309
C1	C3	H7	116.918	C2	C1	C3	176.665
C2	C4	C6	124.309	C2	C4	H8	116.918
C3	C5	H9	121.588	C3	C5	H10	120.520
C4	C6	H11	121.588	C4	C6	H12	120.520
C5	C3	H7	118.773	C6	C4	H8	118.773
H9	C5	H10	117.892	H11	C6	H12	117.892

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	0.047
2	C	0.047
3	C	-0.207
4	C	-0.207
5	C	-0.319
6	C	-0.319
7	H	0.165
8	H	0.165
9	H	0.160
10	H	0.155
11	H	0.160
12	H	0.155

	x	y	z
x	9.058	4.657	0.000
y	4.657	21.462	0.000
z	0.000	0.000	3.214

<r²>	251.230
(<r²>)^1/2	15.850

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

using model chemistry: B97D3/6-31G*

States and conformations

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