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	hartrees
Energy at 0K	-194.010816
Energy at 298.15K	-194.015969
Nuclear repulsion energy	147.269144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3360	79.46
2	A	3276	3139	9.18
3	A	3186	3053	4.70
4	A	3173	3040	6.06
5	A	2237	2144	31.14
6	A	1503	1440	1.23
7	A	1381	1323	2.74
8	A	1230	1179	1.01
9	A	1134	1087	0.48
10	A	1051	1007	5.29
11	A	984	943	23.81
12	A	814	780	1.26
13	A	763	731	2.31
14	A	657	630	47.47
15	A	493	472	7.87
16	A	196	188	1.59
17	A	3262	3126	0.20
18	A	3168	3036	15.26
19	A	1456	1396	3.62
20	A	1191	1141	0.92
21	A	1100	1055	1.95
22	A	1063	1018	4.21
23	A	912	874	4.53
24	A	824	790	6.11
25	A	588	563	57.00
26	A	490	470	0.02
27	A	198	190	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.618	0.153	0.000
C2	-0.562	0.973	0.000
H3	1.556	0.707	0.000
C4	0.618	-1.165	0.748
C5	0.618	-1.165	-0.748
C6	-1.557	1.665	0.000
H7	-2.433	2.276	0.000
H8	1.534	-1.437	1.268
H9	-0.301	-1.438	1.260
H10	1.534	-1.437	-1.268
H11	-0.301	-1.438	-1.260

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4367	1.0895	1.5160	1.5160	2.6489	3.7173	2.2304	2.2282	2.2304	2.2282
C2	1.4367		2.1346	2.5542	2.5542	1.2123	2.2806	3.4361	2.7330	3.4361	2.7330
H3	1.0895	2.1346		2.2237	2.2237	3.2574	4.2871	2.4906	3.1046	2.4906	3.1046
C4	1.5160	2.5542	2.2237		1.4968	3.6471	4.6599	1.0877	1.0870	2.2316	2.2260
C5	1.5160	2.5542	2.2237	1.4968		3.6471	4.6599	2.2316	2.2260	1.0877	1.0870
C6	2.6489	1.2123	3.2574	3.6471	3.6471		1.0684	4.5589	3.5770	4.5589	3.5770
H7	3.7173	2.2806	4.2871	4.6599	4.6599	1.0684		5.5797	4.4643	5.5797	4.4643
H8	2.2304	3.4361	2.4906	1.0877	2.2316	4.5589	5.5797		1.8352	2.5366	3.1246
H9	2.2282	2.7330	3.1046	1.0870	2.2260	3.5770	4.4643	1.8352		3.1246	2.5210
H10	2.2304	3.4361	2.4906	2.2316	1.0877	4.5589	5.5797	2.5366	3.1246		1.8352
H11	2.2282	2.7330	3.1046	2.2260	1.0870	3.5770	4.4643	3.1246	2.5210	1.8352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.991	C1	C4	C5	60.417
C1	C4	H8	116.931	C1	C4	H9	116.792
C1	C5	C4	60.417	C1	C5	H10	116.931
C1	C5	H11	116.792	C2	C1	H3	114.651
C2	C1	C4	119.759	C2	C1	C5	119.759
C2	C6	H7	179.913	H3	C1	C4	116.231
H3	C1	C5	116.231	C4	C1	C5	59.166
C4	C5	H10	118.556	C4	C5	H11	118.107
C5	C4	H8	118.556	C5	C4	H9	118.107
H8	C4	H9	115.114	H10	C5	H11	115.114

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: mPW1PW91/aug-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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Number	Element	Mulliken
1	C	1.018
2	C	-0.898
3	H	-0.419
4	C	0.844
5	C	0.844
6	C	1.028
7	H	-0.665
8	H	-0.420
9	H	-0.456
10	H	-0.420
11	H	-0.456

	x	y	z	Total
	0.668	-0.774	0.000	1.023
CHELPG
AIM
ESP

	x	y	z
x	9.208	-2.383	0.000
y	-2.383	9.555	0.000
z	0.000	0.000	7.334

<r²>	120.806
(<r²>)^1/2	10.991

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)