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	hartrees
Energy at 0K	-193.916791
Energy at 298.15K	-193.922127
Nuclear repulsion energy	146.694278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3371	66.04
2	A	3283	3144	15.20
3	A	3187	3052	8.31
4	A	3180	3045	5.07
5	A	2237	2143	16.30
6	A	1532	1467	0.82
7	A	1415	1355	2.60
8	A	1243	1190	0.55
9	A	1163	1114	1.49
10	A	1103	1056	10.63
11	A	989	947	23.98
12	A	834	798	1.35
13	A	774	741	3.91
14	A	701	671	59.85
15	A	520	498	9.04
16	A	212	203	1.36
17	A	3266	3128	0.09
18	A	3176	3042	15.46
19	A	1510	1446	5.29
20	A	1228	1176	0.84
21	A	1154	1105	0.02
22	A	1119	1072	13.33
23	A	926	887	0.20
24	A	846	810	14.01
25	A	655	627	71.24
26	A	538	516	2.64
27	A	217	208	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	-1.091	-0.307	0.000
H3	-0.301	1.673	0.000
C4	1.292	0.315	0.752
C5	1.292	0.315	-0.752
C6	-2.013	-1.097	0.000
H7	-2.821	-1.791	0.000
H8	1.773	1.135	1.276
H9	1.347	-0.638	1.266
H10	1.773	1.135	-1.276
H11	1.347	-0.638	-1.266

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4367	1.0872	1.5279	1.5279	2.6517	3.7163	2.2424	2.2406	2.2424	2.2406
C2	1.4367		2.1313	2.5754	2.5754	1.2150	2.2796	3.4507	2.7668	3.4507	2.7668
H3	1.0872	2.1313		2.2246	2.2246	3.2569	4.2835	2.4939	3.1080	2.4939	3.1080
C4	1.5279	2.5754	2.2246		1.5049	3.6727	4.6821	1.0848	1.0841	2.2399	2.2327
C5	1.5279	2.5754	2.2246	1.5049		3.6727	4.6821	2.2399	2.2327	1.0848	1.0841
C6	2.6517	1.2150	3.2569	3.6727	3.6727		1.0646	4.5768	3.6200	4.5768	3.6200
H7	3.7163	2.2796	4.2835	4.6821	4.6821	1.0646		5.5940	4.5060	5.5940	4.5060
H8	2.2424	3.4507	2.4939	1.0848	2.2399	4.5768	5.5940		1.8234	2.5518	3.1281
H9	2.2406	2.7668	3.1080	1.0841	2.2327	3.6200	4.5060	1.8234		3.1281	2.5315
H10	2.2424	3.4507	2.4939	2.2399	1.0848	4.5768	5.5940	2.5518	3.1281		1.8234
H11	2.2406	2.7668	3.1080	2.2327	1.0841	3.6200	4.5060	3.1281	2.5315	1.8234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.980	C1	C4	C5	60.497
C1	C4	H8	117.233	C1	C4	H9	117.133
C1	C5	C4	60.497	C1	C5	H10	117.233
C1	C5	H11	117.133	C2	C1	H3	114.522
C2	C1	C4	120.590	C2	C1	C5	120.590
C2	C6	H7	179.992	H3	C1	C4	115.540
H3	C1	C5	115.540	C4	C1	C5	59.007
C4	C5	H10	118.851	C4	C5	H11	118.260
C5	C4	H8	118.851	C5	C4	H9	118.260
H8	C4	H9	114.428	H10	C5	H11	114.428

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	-0.263
2	C	0.163
3	H	0.204
4	C	-0.316
5	C	-0.316
6	C	-0.473
7	H	0.265
8	H	0.179
9	H	0.189
10	H	0.179
11	H	0.189

	x	y	z	Total
	0.813	0.371	0.000	0.894
CHELPG
AIM
ESP

<r²>	121.451
(<r²>)^1/2	11.020

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)