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	hartrees
Energy at 0K	-231.444699
Energy at 298.15K	-231.448478
HF Energy	-230.614731
Nuclear repulsion energy	173.615605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3313	3115	0.00
2	A_g	3229	3036	0.00
3	A_g	3210	3018	0.00
4	A_g	2367	2226	0.00
5	A_g	1695	1593	0.00
6	A_g	1448	1362	0.00
7	A_g	1329	1249	0.00
8	A_g	1091	1025	0.00
9	A_g	725	682	0.00
10	A_g	525	493	0.00
11	A_g	214	202	0.00
12	A_u	1011	951	42.73
13	A_u	944	887	57.13
14	A_u	676	636	8.65
15	A_u	180	170	5.82
16	A_u	39	37	0.07
17	B_g	1008	948	0.00
18	B_g	944	888	0.00
19	B_g	674	634	0.00
20	B_g	342	322	0.00
21	B_u	3313	3115	14.68
22	B_u	3229	3036	18.74
23	B_u	3210	3018	2.79
24	B_u	1721	1618	25.22
25	B_u	1468	1380	5.26
26	B_u	1326	1247	6.97
27	B_u	1220	1147	14.84
28	B_u	1022	961	0.13
29	B_u	527	495	8.34
30	B_u	108	102	2.12

Atom	x (Å)	y (Å)
C1	0.000	0.611
C2	0.000	-0.611
C3	0.000	2.052
C4	0.000	-2.052
C5	1.126	2.797
C6	-1.126	-2.797
H7	-0.980	2.541
H8	0.980	-2.541
H9	2.115	2.333
H10	1.072	3.888
H11	-2.115	-2.333
H12	-1.072	-3.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2223	1.4413	2.6636	2.4584	3.5889	2.1642	3.3007	2.7273	3.4477	3.6250	4.6250
C2	1.2223		2.6636	1.4413	3.5889	2.4584	3.3007	2.1642	3.6250	4.6250	2.7273	3.4477
C3	1.4413	2.6636		4.1050	1.3495	4.9780	1.0948	4.6966	2.1339	2.1255	4.8686	6.0364
C4	2.6636	1.4413	4.1050		4.9780	1.3495	4.6966	1.0948	4.8686	6.0364	2.1339	2.1255
C5	2.4584	3.5889	1.3495	4.9780		6.0293	2.1212	5.3394	1.0931	1.0928	6.0674	7.0365
C6	3.5889	2.4584	4.9780	1.3495	6.0293		5.3394	2.1212	6.0674	7.0365	1.0931	1.0928
H7	2.1642	3.3007	1.0948	4.6966	2.1212	5.3394		5.4464	3.1024	2.4543	5.0039	6.4295
H8	3.3007	2.1642	4.6966	1.0948	5.3394	2.1212	5.4464		5.0039	6.4295	3.1024	2.4543
H9	2.7273	3.6250	2.1339	4.8686	1.0931	6.0674	3.1024	5.0039		1.8733	6.2979	6.9895
H10	3.4477	4.6250	2.1255	6.0364	1.0928	7.0365	2.4543	6.4295	1.8733		6.9895	8.0660
H11	3.6250	2.7273	4.8686	2.1339	6.0674	1.0931	5.0039	3.1024	6.2979	6.9895		1.8733
H12	4.6250	3.4477	6.0364	2.1255	7.0365	1.0928	6.4295	2.4543	6.9895	8.0660	1.8733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.462
C1	C3	H7	116.489	C2	C1	C3	180.000
C2	C4	C6	123.462	C2	C4	H8	116.489
C3	C5	H9	121.417	C3	C5	H10	120.618
C4	C6	H11	121.417	C4	C6	H12	120.618
C5	C3	H7	120.049	C6	C4	H8	120.049
H9	C5	H10	117.965	H11	C6	H12	117.965

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

using model chemistry: MP3=FULL/cc-pVDZ

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: MP3=FULL/cc-pVDZ

States and conformations

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