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	hartrees
Energy at 0K	-194.039725
Energy at 298.15K	-194.044994
HF Energy	-194.039725
Nuclear repulsion energy	148.040513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3330	75.88
2	A	3262	3120	9.08
3	A	3248	3107	0.04
4	A	3190	3051	3.73
5	A	3165	3028	6.35
6	A	3160	3023	14.76
7	A	2248	2151	27.79
8	A	1517	1451	1.27
9	A	1478	1414	3.80
10	A	1400	1339	2.76
11	A	1224	1171	0.79
12	A	1209	1156	0.77
13	A	1146	1096	0.55
14	A	1114	1066	0.75
15	A	1091	1043	5.37
16	A	1067	1021	6.18
17	A	974	932	23.85
18	A	921	881	3.82
19	A	828	792	8.37
20	A	826	790	1.04
21	A	764	731	3.22
22	A	692	662	40.61
23	A	643	615	48.41
24	A	529	506	6.85
25	A	512	490	13.38
26	A	207	198	2.41
27	A	192	184	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.619	0.159	0.000
C2	-0.560	0.976	0.000
H3	1.552	0.707	0.000
C4	0.619	-1.154	0.746
C5	0.619	-1.154	-0.746
C6	-1.554	1.641	0.000
H7	-2.472	2.173	0.000
H8	1.527	-1.420	1.267
H9	-0.295	-1.428	1.250
H10	1.527	-1.420	-1.267
H11	-0.295	-1.428	-1.250

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4347	1.0812	1.5103	1.5103	2.6299	3.6894	2.2192	2.2180	2.2192	2.2180
C2	1.4347		2.1290	2.5464	2.5464	1.1953	2.2557	3.4213	2.7229	3.4213	2.7229
H3	1.0812	2.1290		2.2107	2.2107	3.2430	4.2828	2.4758	3.0873	2.4758	3.0873
C4	1.5103	2.5464	2.2107		1.4928	3.6175	4.6023	1.0800	1.0796	2.2245	2.2132
C5	1.5103	2.5464	2.2107	1.4928		3.6175	4.6023	2.2245	2.2132	1.0800	1.0796
C6	2.6299	1.1953	3.2430	3.6175	3.6175		1.0616	4.5240	3.5446	4.5240	3.5446
H7	3.6894	2.2557	4.2828	4.6023	4.6023	1.0616		5.5238	4.3899	5.5238	4.3899
H8	2.2192	3.4213	2.4758	1.0800	2.2245	4.5240	5.5238		1.8224	2.5338	3.1076
H9	2.2180	2.7229	3.0873	1.0796	2.2132	3.5446	4.3899	1.8224		3.1076	2.5006
H10	2.2192	3.4213	2.4758	2.2245	1.0800	4.5240	5.5238	2.5338	3.1076		1.8224
H11	2.2180	2.7229	3.0873	2.2132	1.0796	3.5446	4.3899	3.1076	2.5006	1.8224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.061	C1	C4	C5	60.383
C1	C4	H8	116.930	C1	C4	H9	116.855
C1	C5	C4	60.383	C1	C5	H10	116.930
C1	C5	H11	116.855	C2	C1	H3	114.888
C2	C1	C4	119.668	C2	C1	C5	119.668
C2	C6	H7	176.350	H3	C1	C4	116.105
H3	C1	C5	116.105	C4	C1	C5	59.234
C4	C5	H10	118.814	C4	C5	H11	117.826
C5	C4	H8	118.814	C5	C4	H9	117.826
H8	C4	H9	115.106	H10	C5	H11	115.106

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.167
2	C	0.992
3	H	0.219
4	C	-0.635
5	C	-0.635
6	C	-1.473
7	H	0.253
8	H	0.266
9	H	0.290
10	H	0.266
11	H	0.290

	x	y	z	Total
	0.978	0.000	-0.032	0.979
CHELPG
AIM
ESP

	x	y	z
x	11.340	0.000	-0.342
y	0.000	7.296	0.000
z	-0.342	0.000	7.016

<r²>	119.508
(<r²>)^1/2	10.932

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)