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	hartrees
Energy at 0K	-194.114861
Energy at 298.15K	-194.120108
HF Energy	-194.114861
Nuclear repulsion energy	147.650738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3469	3356	78.90
2	A'	3229	3124	10.40
3	A'	3146	3044	5.34
4	A'	3138	3036	6.14
5	A'	2213	2142	31.06
6	A'	1503	1455	1.04
7	A'	1383	1339	3.54
8	A'	1214	1175	0.61
9	A'	1139	1102	0.40
10	A'	1059	1025	6.19
11	A'	962	931	21.34
12	A'	814	788	0.98
13	A'	755	730	3.09
14	A'	688	665	41.94
15	A'	506	490	10.79
16	A'	204	198	1.64
17	A"	3215	3110	0.13
18	A"	3135	3033	16.41
19	A"	1472	1424	2.72
20	A"	1203	1164	0.87
21	A"	1117	1080	0.73
22	A"	1083	1048	5.38
23	A"	893	864	1.68
24	A"	820	793	9.04
25	A"	630	610	49.48
26	A"	522	505	3.98
27	A"	210	203	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.611	0.151	0.000
C2	-0.559	0.979	0.000
H3	1.548	0.693	0.000
C4	0.611	-1.170	0.748
C5	0.611	-1.170	-0.748
C6	-1.539	1.672	0.000
H7	-2.396	2.298	0.000
H8	1.520	-1.440	1.267
H9	-0.301	-1.443	1.257
H10	1.520	-1.440	-1.267
H11	-0.301	-1.443	-1.257

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4333	1.0822	1.5177	1.5177	2.6340	3.6946	2.2272	2.2255	2.2272	2.2255
C2	1.4333		2.1259	2.5581	2.5581	1.2007	2.2613	3.4313	2.7407	3.4313	2.7407
H3	1.0822	2.1259		2.2152	2.2152	3.2382	4.2572	2.4811	3.0921	2.4811	3.0921
C4	1.5177	2.5581	2.2152		1.4961	3.6413	4.6501	1.0805	1.0797	2.2268	2.2199
C5	1.5177	2.5581	2.2152	1.4961		3.6413	4.6501	2.2268	2.2199	1.0805	1.0797
C6	2.6340	1.2007	3.2382	3.6413	3.6413		1.0607	4.5437	3.5803	4.5437	3.5803
H7	3.6946	2.2613	4.2572	4.6501	4.6501	1.0607		5.5591	4.4679	5.5591	4.4679
H8	2.2272	3.4313	2.4811	1.0805	2.2268	4.5437	5.5591		1.8205	2.5339	3.1122
H9	2.2255	2.7407	3.0921	1.0797	2.2199	3.5803	4.4679	1.8205		3.1122	2.5145
H10	2.2272	3.4313	2.4811	2.2268	1.0805	4.5437	5.5591	2.5339	3.1122		1.8205
H11	2.2255	2.7407	3.0921	2.2199	1.0797	3.5803	4.4679	3.1122	2.5145	1.8205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.984	C1	C4	C5	60.469
C1	C4	H8	117.013	C1	C4	H9	116.921
C1	C5	C4	60.469	C1	C5	H10	117.013
C1	C5	H11	116.921	C2	C1	H3	114.647
C2	C1	C4	120.163	C2	C1	C5	120.163
C2	C6	H7	179.150	H3	C1	C4	115.855
H3	C1	C5	115.855	C4	C1	C5	59.061
C4	C5	H10	118.702	C4	C5	H11	118.140
C5	C4	H8	118.702	C5	C4	H9	118.140
H8	C4	H9	114.858	H10	C5	H11	114.858

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3LYP/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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All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)