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	hartrees
Energy at 0K	-193.951947
Energy at 298.15K	-193.957136
Nuclear repulsion energy	147.328722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3494	3358	77.83
2	A	3268	3141	6.94
3	A	3175	3052	5.07
4	A	3163	3040	4.57
5	A	2241	2154	18.99
6	A	1485	1428	0.64
7	A	1371	1318	2.59
8	A	1226	1179	1.22
9	A	1126	1083	0.27
10	A	1050	1009	4.00
11	A	989	950	22.48
12	A	812	780	1.25
13	A	761	731	1.65
14	A	675	649	37.30
15	A	498	478	6.75
16	A	196	188	1.11
17	A	3254	3128	0.21
18	A	3158	3036	12.27
19	A	1426	1371	2.97
20	A	1181	1135	0.56
21	A	1093	1051	1.78
22	A	1056	1015	4.63
23	A	921	885	4.68
24	A	818	787	5.39
25	A	616	592	43.74
26	A	512	492	0.97
27	A	205	198	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.617	0.151	0.000
C2	-0.561	0.973	0.000
H3	1.557	0.705	0.000
C4	0.617	-1.165	0.747
C5	0.617	-1.165	-0.747
C6	-1.554	1.668	0.000
H7	-2.431	2.282	0.000
H8	1.534	-1.437	1.268
H9	-0.304	-1.439	1.260
H10	1.534	-1.437	-1.268
H11	-0.304	-1.439	-1.260

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4360	1.0915	1.5132	1.5132	2.6484	3.7194	2.2296	2.2275	2.2296	2.2275
C2	1.4360		2.1344	2.5526	2.5526	1.2124	2.2833	3.4358	2.7328	3.4358	2.7328
H3	1.0915	2.1344		2.2230	2.2230	3.2562	4.2885	2.4900	3.1062	2.4900	3.1062
C4	1.5132	2.5526	2.2230		1.4933	3.6467	4.6620	1.0896	1.0891	2.2303	2.2244
C5	1.5132	2.5526	2.2230	1.4933		3.6467	4.6620	2.2303	2.2244	1.0896	1.0891
C6	2.6484	1.2124	3.2562	3.6467	3.6467		1.0710	4.5593	3.5781	4.5593	3.5781
H7	3.7194	2.2833	4.2885	4.6620	4.6620	1.0710		5.5827	4.4673	5.5827	4.4673
H8	2.2296	3.4358	2.4900	1.0896	2.2303	4.5593	5.5827		1.8384	2.5360	3.1254
H9	2.2275	2.7328	3.1062	1.0891	2.2244	3.5781	4.4673	1.8384		3.1254	2.5191
H10	2.2296	3.4358	2.4900	2.2303	1.0896	4.5593	5.5827	2.5360	3.1254		1.8384
H11	2.2275	2.7328	3.1062	2.2244	1.0891	3.5781	4.4673	3.1254	2.5191	1.8384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.905	C1	C4	C5	60.434
C1	C4	H8	116.943	C1	C4	H9	116.793
C1	C5	C4	60.434	C1	C5	H10	116.943
C1	C5	H11	116.793	C2	C1	H3	114.536
C2	C1	C4	119.859	C2	C1	C5	119.859
C2	C6	H7	179.948	H3	C1	C4	116.235
H3	C1	C5	116.235	C4	C1	C5	59.132
C4	C5	H10	118.585	C4	C5	H11	118.094
C5	C4	H8	118.585	C5	C4	H9	118.094
H8	C4	H9	115.089	H10	C5	H11	115.089

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B1B95/cc-pVDZ

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	-0.201
2	C	0.450
3	H	0.037
4	C	-0.006
5	C	-0.006
6	C	-0.432
7	H	-0.016
8	H	0.040
9	H	0.047
10	H	0.040
11	H	0.047

	x	y	z	Total
	0.590	-0.700	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	8.279	-2.624	0.000
y	-2.624	7.980	0.000
z	0.000	0.000	5.609

<r²>	120.461
(<r²>)^1/2	10.975

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)