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	hartrees
Energy at 0K	-192.655345
Energy at 298.15K	-192.661102
Nuclear repulsion energy	147.743463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3319	73.91
2	A	3422	3089	22.05
3	A	3345	3020	8.07
4	A	3328	3004	8.24
5	A	2392	2160	11.01
6	A	1657	1496	0.67
7	A	1529	1381	3.96
8	A	1311	1184	0.92
9	A	1256	1134	1.92
10	A	1226	1107	5.23
11	A	1038	937	29.32
12	A	895	808	10.87
13	A	883	797	54.71
14	A	819	739	8.09
15	A	567	512	17.55
16	A	236	213	2.21
17	A	3406	3075	0.07
18	A	3319	2997	18.99
19	A	1628	1470	3.66
20	A	1333	1204	0.57
21	A	1286	1161	0.93
22	A	1240	1119	7.98
23	A	1025	926	1.54
24	A	909	821	21.74
25	A	857	774	78.01
26	A	591	534	7.18
27	A	240	217	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.629	0.000
C2	-1.088	-0.319	0.000
H3	-0.315	1.655	0.000
C4	1.281	0.322	0.749
C5	1.281	0.322	-0.749
C6	-1.991	-1.103	0.000
H7	-2.785	-1.794	0.000
H8	1.759	1.132	1.265
H9	1.342	-0.619	1.257
H10	1.759	1.132	-1.265
H11	1.342	-0.619	-1.257

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4431	1.0734	1.5153	1.5153	2.6390	3.6917	2.2240	2.2227	2.2240	2.2227
C2	1.4431		2.1199	2.5660	2.5660	1.1959	2.2486	3.4365	2.7525	3.4365	2.7525
H3	1.0734	2.1199		2.2103	2.2103	3.2272	4.2422	2.4850	3.0824	2.4850	3.0824
C4	1.5153	2.5660	2.2103		1.4980	3.6466	4.6447	1.0726	1.0718	2.2228	2.2169
C5	1.5153	2.5660	2.2103	1.4980		3.6466	4.6447	2.2228	2.2169	1.0726	1.0718
C6	2.6390	1.1959	3.2272	3.6466	3.6466		1.0528	4.5449	3.5949	4.5449	3.5949
H7	3.6917	2.2486	4.2422	4.6447	4.6447	1.0528		5.5507	4.4716	5.5507	4.4716
H8	2.2240	3.4365	2.4850	1.0726	2.2228	4.5449	5.5507		1.8006	2.5301	3.0988
H9	2.2227	2.7525	3.0824	1.0718	2.2169	3.5949	4.4716	1.8006		3.0988	2.5138
H10	2.2240	3.4365	2.4850	2.2228	1.0726	4.5449	5.5507	2.5301	3.0988		1.8006
H11	2.2227	2.7525	3.0824	2.2169	1.0718	3.5949	4.4716	3.0988	2.5138	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.906	C1	C4	C5	60.375
C1	C4	H8	117.477	C1	C4	H9	117.421
C1	C5	C4	60.375	C1	C5	H10	117.477
C1	C5	H11	117.421	C2	C1	H3	113.982
C2	C1	C4	120.287	C2	C1	C5	120.287
C2	C6	H7	179.960	H3	C1	C4	116.227
H3	C1	C5	116.227	C4	C1	C5	59.249
C4	C5	H10	118.756	C4	C5	H11	118.286
C5	C4	H8	118.756	C5	C4	H9	118.286
H8	C4	H9	114.212	H10	C5	H11	114.212

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: HF/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	CHELPG
1	C	-0.148	-0.030
2	C	-0.022	0.056
3	H	0.216	0.099
4	C	-0.322	-0.200
5	C	-0.322	-0.200
6	C	-0.498	-0.424
7	H	0.343	0.270
8	H	0.183	0.101
9	H	0.194	0.113
10	H	0.183	0.101
11	H	0.194	0.113

	x	y	z	Total
	0.773	0.346	0.000	0.847
CHELPG	0.696	0.334	0.000	0.772
AIM
ESP

	x	y	z
x	8.119	2.193	0.000
y	2.193	6.247	0.000
z	0.000	0.000	4.925

<r²>	120.544
(<r²>)^1/2	10.979

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)