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	hartrees
Energy at 0K	-229.519289
Energy at 298.15K	-229.523107
HF Energy	-229.519289
Nuclear repulsion energy	175.441098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	3138	0.00
2	A_g	3100	3044	0.00
3	A_g	3069	3014	0.00
4	A_g	2296	2255	0.00
5	A_g	1618	1589	0.00
6	A_g	1429	1403	0.00
7	A_g	1312	1289	0.00
8	A_g	1088	1068	0.00
9	A_g	722	709	0.00
10	A_g	538	528	0.00
11	A_g	219	215	0.00
12	A_u	985	967	42.18
13	A_u	918	901	124.53
14	A_u	670	658	19.38
15	A_u	178	175	6.08
16	A_u	58	57	0.27
17	B_g	978	960	0.00
18	B_g	917	900	0.00
19	B_g	710	697	0.00
20	B_g	375	369	0.00
21	B_u	3195	3138	5.58
22	B_u	3100	3044	0.06
23	B_u	3070	3014	11.12
24	B_u	1655	1625	15.78
25	B_u	1451	1425	8.91
26	B_u	1311	1287	1.95
27	B_u	1230	1208	18.14
28	B_u	1021	1002	5.58
29	B_u	532	522	5.87
30	B_u	105	103	2.74

Atom	x (Å)	y (Å)
C1	0.000	0.611
C2	0.000	-0.611
C3	0.000	2.013
C4	0.000	-2.013
C5	1.110	2.769
C6	-1.110	-2.769
H7	-0.984	2.504
H8	0.984	-2.504
H9	2.105	2.314
H10	1.051	3.861
H11	-2.105	-2.314
H12	-1.051	-3.861

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2219	1.4017	2.6236	2.4267	3.5574	2.1331	3.2663	2.7080	3.4158	3.6039	4.5938
C2	1.2219		2.6236	1.4017	3.5574	2.4267	3.2663	2.1331	3.6039	4.5938	2.7080	3.4158
C3	1.4017	2.6236		4.0253	1.3433	4.9086	1.0997	4.6222	2.1269	2.1264	4.8117	5.9669
C4	2.6236	1.4017	4.0253		4.9086	1.3433	4.6222	1.0997	4.8117	5.9669	2.1269	2.1264
C5	2.4267	3.5574	1.3433	4.9086		5.9662	2.1110	5.2739	1.0942	1.0937	6.0146	6.9732
C6	3.5574	2.4267	4.9086	1.3433	5.9662		5.2739	2.1110	6.0146	6.9732	1.0942	1.0937
H7	2.1331	3.2663	1.0997	4.6222	2.1110	5.2739		5.3800	3.0953	2.4465	4.9463	6.3648
H8	3.2663	2.1331	4.6222	1.0997	5.2739	2.1110	5.3800		4.9463	6.3648	3.0953	2.4465
H9	2.7080	3.6039	2.1269	4.8117	1.0942	6.0146	3.0953	4.9463		1.8719	6.2569	6.9351
H10	3.4158	4.5938	2.1264	5.9669	1.0937	6.9732	2.4465	6.3648	1.8719		6.9351	8.0030
H11	3.6039	2.7080	4.8117	2.1269	6.0146	1.0942	4.9463	3.0953	6.2569	6.9351		1.8719
H12	4.5938	3.4158	5.9669	2.1264	6.9732	1.0937	6.3648	2.4465	6.9351	8.0030	1.8719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.258
C1	C3	H7	116.513	C2	C1	C3	180.000
C2	C4	C6	124.258	C2	C4	H8	116.513
C3	C5	H9	121.182	C3	C5	H10	121.175
C4	C6	H11	121.182	C4	C6	H12	121.175
C5	C3	H7	119.229	C6	C4	H8	119.229
H9	C5	H10	117.643	H11	C6	H12	117.643

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

using model chemistry: LSDA/3-21G*

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	-0.023
2	C	-0.023
3	C	-0.274
4	C	-0.274
5	C	-0.379
6	C	-0.379
7	H	0.241
8	H	0.241
9	H	0.220
10	H	0.215
11	H	0.220
12	H	0.215

	x	y	z
x	8.520	4.392	0.000
y	4.392	19.936	0.000
z	0.000	0.000	2.350

<r²>	246.410
(<r²>)^1/2	15.697

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

using model chemistry: LSDA/3-21G*

States and conformations

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