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	hartrees
Energy at 0K	-193.980780
Energy at 298.15K	-193.985970
Nuclear repulsion energy	147.577016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3510	3374	75.54
2	A	3257	3131	8.75
3	A	3163	3041	6.34
4	A	3157	3035	5.49
5	A	2239	2153	15.43
6	A	1496	1438	0.60
7	A	1381	1327	3.73
8	A	1226	1179	1.17
9	A	1136	1092	0.45
10	A	1060	1019	4.71
11	A	983	945	19.69
12	A	812	781	0.93
13	A	762	732	1.57
14	A	657	631	42.59
15	A	504	484	5.70
16	A	201	193	0.84
17	A	3242	3117	0.08
18	A	3153	3031	15.12
19	A	1460	1403	2.20
20	A	1197	1150	0.46
21	A	1113	1070	1.24
22	A	1073	1032	5.00
23	A	912	877	2.94
24	A	827	795	6.17
25	A	593	570	49.56
26	A	519	499	0.03
27	A	209	201	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.631	0.000
C2	-1.081	-0.308	0.000
H3	-0.304	1.674	0.000
C4	1.280	0.314	0.748
C5	1.280	0.314	-0.748
C6	-1.993	-1.095	0.000
H7	-2.798	-1.790	0.000
H8	1.764	1.133	1.268
H9	1.326	-0.641	1.258
H10	1.764	1.133	-1.268
H11	1.326	-0.641	-1.258

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4322	1.0866	1.5163	1.5163	2.6366	3.6997	2.2297	2.2271	2.2297	2.2271
C2	1.4322		2.1294	2.5543	2.5543	1.2044	2.2675	3.4325	2.7372	3.4325	2.7372
H3	1.0866	2.1294		2.2178	2.2178	3.2441	4.2686	2.4848	3.0983	2.4848	3.0983
C4	1.5163	2.5543	2.2178		1.4953	3.6414	4.6493	1.0845	1.0837	2.2288	2.2221
C5	1.5163	2.5543	2.2178	1.4953		3.6414	4.6493	2.2288	2.2221	1.0845	1.0837
C6	2.6366	1.2044	3.2441	3.6414	3.6414		1.0631	4.5485	3.5788	4.5485	3.5788
H7	3.6997	2.2675	4.2686	4.6493	4.6493	1.0631		5.5644	4.4623	5.5644	4.4623
H8	2.2297	3.4325	2.4848	1.0845	2.2288	4.5485	5.5644		1.8274	2.5357	3.1179
H9	2.2271	2.7372	3.0983	1.0837	2.2221	3.5788	4.4623	1.8274		3.1179	2.5168
H10	2.2297	3.4325	2.4848	2.2288	1.0845	4.5485	5.5644	2.5357	3.1179		1.8274
H11	2.2271	2.7372	3.0983	2.2221	1.0837	3.5788	4.4623	3.1179	2.5168	1.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.855	C1	C4	C5	60.457
C1	C4	H8	117.067	C1	C4	H9	116.898
C1	C5	C4	60.457	C1	C5	H10	117.067
C1	C5	H11	116.898	C2	C1	H3	114.745
C2	C1	C4	120.039	C2	C1	C5	120.039
C2	C6	H7	179.974	H3	C1	C4	115.891
H3	C1	C5	115.891	C4	C1	C5	59.086
C4	C5	H10	118.666	C4	C5	H11	118.119
C5	C4	H8	118.666	C5	C4	H9	118.119
H8	C4	H9	114.882	H10	C5	H11	114.882

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.194
2	C	0.314
3	H	0.144
4	C	-0.299
5	C	-0.299
6	C	-0.491
7	H	0.217
8	H	0.147
9	H	0.157
10	H	0.147
11	H	0.157

	x	y	z	Total
	0.808	0.384	0.000	0.895
CHELPG
AIM
ESP

	x	y	z
x	9.097	2.240	0.000
y	2.240	6.916	0.000
z	0.000	0.000	5.652

<r²>	119.868
(<r²>)^1/2	10.948

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)