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	hartrees
Energy at 0K	-193.972108
Energy at 298.15K	-193.977311
Nuclear repulsion energy	147.267878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3500	3354	72.12
2	A	3263	3127	10.56
3	A	3169	3037	7.47
4	A	3164	3033	5.50
5	A	2241	2148	16.12
6	A	1515	1452	0.44
7	A	1391	1334	3.81
8	A	1231	1180	1.23
9	A	1143	1095	0.57
10	A	1066	1022	5.24
11	A	986	945	22.30
12	A	818	784	1.36
13	A	766	735	2.06
14	A	650	623	46.98
15	A	510	488	5.57
16	A	205	197	0.82
17	A	3250	3115	0.09
18	A	3161	3030	16.05
19	A	1473	1411	2.35
20	A	1203	1153	0.55
21	A	1115	1069	1.73
22	A	1076	1031	6.81
23	A	916	878	2.35
24	A	831	796	7.76
25	A	588	563	55.85
26	A	527	505	0.00
27	A	213	204	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.631	0.000
C2	-1.083	-0.313	0.000
H3	-0.308	1.674	0.000
C4	1.283	0.320	0.748
C5	1.283	0.320	-0.748
C6	-1.998	-1.105	0.000
H7	-2.803	-1.803	0.000
H8	1.763	1.143	1.269
H9	1.334	-0.635	1.260
H10	1.763	1.143	-1.269
H11	1.334	-0.635	-1.260

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4367	1.0880	1.5174	1.5174	2.6465	3.7124	2.2311	2.2294	2.2311	2.2294
C2	1.4367		2.1335	2.5607	2.5607	1.2098	2.2757	3.4388	2.7444	3.4388	2.7444
H3	1.0880	2.1335		2.2196	2.2196	3.2526	4.2800	2.4860	3.1014	2.4860	3.1014
C4	1.5174	2.5607	2.2196		1.4954	3.6541	4.6650	1.0856	1.0848	2.2300	2.2235
C5	1.5174	2.5607	2.2196	1.4954		3.6541	4.6650	2.2300	2.2235	1.0856	1.0848
C6	2.6465	1.2098	3.2526	3.6541	3.6541		1.0658	4.5608	3.5929	4.5608	3.5929
H7	3.7124	2.2757	4.2800	4.6650	4.6650	1.0658		5.5796	4.4796	5.5796	4.4796
H8	2.2311	3.4388	2.4860	1.0856	2.2300	4.5608	5.5796		1.8288	2.5373	3.1204
H9	2.2294	2.7444	3.1014	1.0848	2.2235	3.5929	4.4796	1.8288		3.1204	2.5192
H10	2.2311	3.4388	2.4860	2.2300	1.0856	4.5608	5.5796	2.5373	3.1204		1.8288
H11	2.2294	2.7444	3.1014	2.2235	1.0848	3.5929	4.4796	3.1204	2.5192	1.8288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.759	C1	C4	C5	60.479
C1	C4	H8	117.028	C1	C4	H9	116.932
C1	C5	C4	60.479	C1	C5	H10	117.028
C1	C5	H11	116.932	C2	C1	H3	114.648
C2	C1	C4	120.159	C2	C1	C5	120.159
C2	C6	H7	179.926	H3	C1	C4	115.863
H3	C1	C5	115.863	C4	C1	C5	59.043
C4	C5	H10	118.680	C4	C5	H11	118.158
C5	C4	H8	118.680	C5	C4	H9	118.158
H8	C4	H9	114.843	H10	C5	H11	114.843

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3PW91/6-31G**

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	-0.272
2	C	0.313
3	H	0.163
4	C	-0.262
5	C	-0.262
6	C	-0.477
7	H	0.191
8	H	0.146
9	H	0.156
10	H	0.146
11	H	0.156

	x	y	z	Total
	0.817	0.377	0.000	0.900
CHELPG
AIM
ESP

<r²>	120.417
(<r²>)^1/2	10.973

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)