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	hartrees
Energy at 0K	-193.681590
Energy at 298.15K	-193.686819
HF Energy	-192.798599
Nuclear repulsion energy	148.227335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3330	69.40
2	A'	3301	3134	4.33
3	A'	3224	3061	2.65
4	A'	3210	3048	2.79
5	A'	2160	2051	11.00
6	A'	1524	1447	1.00
7	A'	1402	1331	2.86
8	A'	1242	1179	0.91
9	A'	1152	1094	0.51
10	A'	1059	1006	8.05
11	A'	992	941	20.69
12	A'	828	786	1.07
13	A'	772	733	1.89
14	A'	646	614	42.94
15	A'	496	471	5.88
16	A'	192	182	1.15
17	A"	3288	3122	0.21
18	A"	3205	3043	8.29
19	A"	1487	1412	2.94
20	A"	1214	1152	0.80
21	A"	1132	1075	1.83
22	A"	1078	1023	5.77
23	A"	921	874	3.28
24	A"	845	802	8.12
25	A"	623	591	45.50
26	A"	516	490	1.96
27	A"	209	198	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.618	0.152	0.000
C2	-0.562	0.961	0.000
H3	1.542	0.702	0.000
C4	0.618	-1.154	0.746
C5	0.618	-1.154	-0.746
C6	-1.554	1.654	0.000
H7	-2.424	2.253	0.000
H8	1.524	-1.428	1.257
H9	-0.292	-1.425	1.251
H10	1.524	-1.428	-1.257
H11	-0.292	-1.425	-1.251

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4303	1.0761	1.5046	1.5046	2.6410	3.6966	2.2129	2.2089	2.2129	2.2089
C2	1.4303		2.1202	2.5344	2.5344	1.2108	2.2664	3.4112	2.7073	3.4112	2.7073
H3	1.0761	2.1202		2.2044	2.2044	3.2400	4.2589	2.4734	3.0749	2.4734	3.0749
C4	1.5046	2.5344	2.2044		1.4927	3.6283	4.6279	1.0752	1.0750	2.2153	2.2116
C5	1.5046	2.5344	2.2044	1.4927		3.6283	4.6279	2.2153	2.2116	1.0752	1.0750
C6	2.6410	1.2108	3.2400	3.6283	3.6283		1.0556	4.5338	3.5551	4.5338	3.5551
H7	3.6966	2.2664	4.2589	4.6279	4.6279	1.0556		5.5418	4.4310	5.5418	4.4310
H8	2.2129	3.4112	2.4734	1.0752	2.2153	4.5338	5.5418		1.8158	2.5133	3.0962
H9	2.2089	2.7073	3.0749	1.0750	2.2116	3.5551	4.4310	1.8158		3.0962	2.5024
H10	2.2129	3.4112	2.4734	2.2153	1.0752	4.5338	5.5418	2.5133	3.0962		1.8158
H11	2.2089	2.7073	3.0749	2.2116	1.0750	3.5551	4.4310	3.0962	2.5024	1.8158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.507	C1	C4	C5	60.262
C1	C4	H8	117.159	C1	C4	H9	116.820
C1	C5	C4	60.262	C1	C5	H10	117.159
C1	C5	H11	116.820	C2	C1	H3	114.809
C2	C1	C4	119.414	C2	C1	C5	119.414
C2	C6	H7	179.594	H3	C1	C4	116.354
H3	C1	C5	116.354	C4	C1	C5	59.477
C4	C5	H10	118.333	C4	C5	H11	118.008
C5	C4	H8	118.333	C5	C4	H9	118.008
H8	C4	H9	115.231	H10	C5	H11	115.231

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)