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	hartrees
Energy at 0K	-308.515000
Energy at 298.15K	-308.519959
HF Energy	-308.515000
Nuclear repulsion energy	299.593336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3474	3344	92.95
2	A₁	3203	3083	3.86
3	A₁	3191	3072	14.47
4	A₁	3172	3053	0.31
5	A₁	2205	2123	9.62
6	A₁	1642	1581	1.82
7	A₁	1528	1471	14.54
8	A₁	1224	1179	1.21
9	A₁	1203	1158	0.02
10	A₁	1052	1012	3.82
11	A₁	1020	982	0.01
12	A₁	778	749	2.64
13	A₁	474	456	0.29
14	A₂	991	954	0.00
15	A₂	860	828	0.00
16	A₂	413	397	0.00
17	B₁	1009	971	0.11
18	B₁	945	910	4.16
19	B₁	782	753	46.23
20	B₁	709	683	32.15
21	B₁	647	623	49.36
22	B₁	558	537	3.59
23	B₁	371	358	4.55
24	B₁	142	137	1.84
25	B₂	3199	3079	15.55
26	B₂	3181	3062	5.04
27	B₂	1613	1552	1.56
28	B₂	1480	1424	4.64
29	B₂	1359	1308	0.30
30	B₂	1314	1265	0.40
31	B₂	1186	1141	0.02
32	B₂	1103	1062	5.01
33	B₂	691	665	41.31
34	B₂	638	614	0.80
35	B₂	541	520	4.99
36	B₂	162	156	1.32

Atom	y (Å)	z (Å)
C1	0.000	0.591
C2	0.000	2.017
C3	1.208	-0.119
C4	-1.208	-0.119
C5	1.203	-1.506
C6	-1.203	-1.506
C7	0.000	-2.203
C8	0.000	3.218
H9	0.000	4.279
H10	2.141	0.426
H11	-2.141	0.426
H12	2.141	-2.044
H13	-2.141	-2.044
H14	0.000	-3.285

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4260	1.4012	1.4012	2.4175	2.4175	2.7940	2.6270	3.6884	2.1472	2.1472	3.3957	3.3957	3.8756
C2	1.4260		2.4540	2.4540	3.7227	3.7227	4.2200	1.2010	2.2624	2.6671	2.6671	4.5913	4.5913	5.3016
C3	1.4012	2.4540		2.4159	1.3867	2.7815	2.4086	3.5490	4.5614	1.0807	3.3930	2.1395	3.8632	3.3881
C4	1.4012	2.4540	2.4159		2.7815	1.3867	2.4086	3.5490	4.5614	3.3930	1.0807	3.8632	2.1395	3.3881
C5	2.4175	3.7227	1.3867	2.7815		2.4064	1.3905	4.8747	5.9091	2.1478	3.8622	1.0818	3.3877	2.1475
C6	2.4175	3.7227	2.7815	1.3867	2.4064		1.3905	4.8747	5.9091	3.8622	2.1478	3.3877	1.0818	2.1475
C7	2.7940	4.2200	2.4086	2.4086	1.3905	1.3905		5.4210	6.4824	3.3907	3.3907	2.1473	2.1473	1.0816
C8	2.6270	1.2010	3.5490	3.5490	4.8747	4.8747	5.4210		1.0614	3.5180	3.5180	5.6813	5.6813	6.5026
H9	3.6884	2.2624	4.5614	4.5614	5.9091	5.9091	6.4824	1.0614		4.4079	4.4079	6.6765	6.6765	7.5640
H10	2.1472	2.6671	1.0807	3.3930	2.1478	3.8622	3.3907	3.5180	4.4079		4.2818	2.4707	4.9440	4.2843
H11	2.1472	2.6671	3.3930	1.0807	3.8622	2.1478	3.3907	3.5180	4.4079	4.2818		4.9440	2.4707	4.2843
H12	3.3957	4.5913	2.1395	3.8632	1.0818	3.3877	2.1473	5.6813	6.6765	2.4707	4.9440		4.2829	2.4747
H13	3.3957	4.5913	3.8632	2.1395	3.3877	1.0818	2.1473	5.6813	6.6765	4.9440	2.4707	4.2829		2.4747
H14	3.8756	5.3016	3.3881	3.3881	2.1475	2.1475	1.0816	6.5026	7.5640	4.2843	4.2843	2.4747	2.4747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C8	180.000	C1	C3	C5	120.254
C1	C3	H10	119.233	C1	C4	C6	120.254
C1	C4	H11	119.233	C2	C1	C3	120.451
C2	C1	C4	120.451	C2	C8	H9	180.000
C3	C1	C4	119.098	C3	C5	C7	120.285
C3	C5	H12	119.654	C4	C6	C7	120.285
C4	C6	H13	119.654	C5	C3	H10	120.513
C5	C7	C6	119.823	C5	C7	H14	120.088
C6	C4	H11	120.513	C6	C7	H14	120.088
C7	C5	H12	120.060	C7	C6	H13	120.060

All results from a given calculation for C₆H₅CCH (phenylacetylene)

using model chemistry: B3LYP/Def2TZVPP

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	-0.083
2	C	-0.236
3	C	-0.148
4	C	-0.148
5	C	-0.143
6	C	-0.143
7	C	-0.098
8	C	0.087
9	H	0.254
10	H	0.134
11	H	0.134
12	H	0.129
13	H	0.129
14	H	0.131

<r²>	264.162
(<r²>)^1/2	16.253

All results from a given calculation for C6H5CCH (phenylacetylene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅CCH (phenylacetylene)