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	hartrees
Energy at 0K	-193.789092
Energy at 298.15K	-193.794104
Nuclear repulsion energy	146.275906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3418	3379	79.66
2	A	3185	3149	9.06
3	A	3090	3055	7.51
4	A	3086	3051	4.18
5	A	2154	2129	34.01
6	A	1457	1440	0.88
7	A	1339	1324	3.55
8	A	1192	1179	0.60
9	A	1105	1093	0.42
10	A	1018	1006	8.16
11	A	957	946	23.74
12	A	795	786	1.27
13	A	742	733	2.59
14	A	604	597	61.76
15	A	491	485	5.87
16	A	197	195	1.50
17	A	3171	3135	0.13
18	A	3085	3049	16.87
19	A	1420	1404	3.02
20	A	1161	1147	0.96
21	A	1066	1054	2.39
22	A	1031	1019	7.25
23	A	868	858	1.85
24	A	803	793	8.40
25	A	541	534	68.79
26	A	501	496	4.02
27	A	205	202	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.615	0.150	0.000
C2	-0.558	0.983	0.000
H3	1.565	0.696	0.000
C4	0.615	-1.182	0.753
C5	0.615	-1.182	-0.753
C6	-1.551	1.697	0.000
H7	-2.424	2.322	0.000
H8	1.534	-1.453	1.278
H9	-0.309	-1.455	1.268
H10	1.534	-1.453	-1.278
H11	-0.309	-1.455	-1.268

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4383	1.0961	1.5293	1.5293	2.6617	3.7351	2.2467	2.2446	2.2467	2.2446
C2	1.4383		2.1419	2.5740	2.5740	1.2234	2.2969	3.4559	2.7595	3.4559	2.7595
H3	1.0961	2.1419		2.2350	2.2350	3.2727	4.3072	2.5004	3.1225	2.5004	3.1225
C4	1.5293	2.5740	2.2350		1.5055	3.6802	4.6984	1.0936	1.0929	2.2460	2.2389
C5	1.5293	2.5740	2.2350	1.5055		3.6802	4.6984	2.2460	2.2389	1.0936	1.0929
C6	2.6617	1.2234	3.2727	3.6802	3.6802		1.0734	4.5909	3.6178	4.5909	3.6178
H7	3.7351	2.2969	4.3072	4.6984	4.6984	1.0734		5.6170	4.5110	5.6170	4.5110
H8	2.2467	3.4559	2.5004	1.0936	2.2460	4.5909	5.6170		1.8440	2.5565	3.1439
H9	2.2446	2.7595	3.1225	1.0929	2.2389	3.6178	4.5110	1.8440		3.1439	2.5363
H10	2.2467	3.4559	2.5004	2.2460	1.0936	4.5909	5.6170	2.5565	3.1439		1.8440
H11	2.2446	2.7595	3.1225	2.2389	1.0929	3.6178	4.5110	3.1439	2.5363	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.675	C1	C4	C5	60.515
C1	C4	H8	116.891	C1	C4	H9	116.760
C1	C5	C4	60.515	C1	C5	H10	116.891
C1	C5	H11	116.760	C2	C1	H3	114.701
C2	C1	C4	120.282	C2	C1	C5	120.282
C2	C6	H7	179.894	H3	C1	C4	115.716
H3	C1	C5	115.716	C4	C1	C5	58.971
C4	C5	H10	118.719	C4	C5	H11	118.139
C5	C4	H8	118.719	C5	C4	H9	118.139
H8	C4	H9	114.991	H10	C5	H11	114.991

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: PBEPBE/6-31+G**

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	0.057
2	C	0.230
3	H	0.188
4	C	-0.422
5	C	-0.422
6	C	-0.557
7	H	0.207
8	H	0.175
9	H	0.184
10	H	0.175
11	H	0.184

	x	y	z	Total
	0.686	-0.802	0.000	1.055
CHELPG
AIM
ESP

	x	y	z
x	9.260	-2.819	0.000
y	-2.819	9.526	0.000
z	0.000	0.000	6.881

<r²>	122.574
(<r²>)^1/2	11.071

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)