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	hartrees
Energy at 0K	-193.447737
Energy at 298.15K	-193.452945
HF Energy	-192.743652
Nuclear repulsion energy	146.063238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3485	3334	61.51
2	A	3282	3140	10.48
3	A	3203	3064	5.57
4	A	3181	3043	4.40
5	A	2225	2128	5.60
6	A	1523	1457	0.59
7	A	1398	1337	3.85
8	A	1234	1181	1.20
9	A	1142	1092	0.45
10	A	1082	1035	3.65
11	A	984	941	17.89
12	A	815	780	1.46
13	A	764	731	2.22
14	A	660	632	36.69
15	A	493	471	5.83
16	A	196	188	1.12
17	A	3269	3127	0.19
18	A	3173	3036	11.53
19	A	1466	1403	1.65
20	A	1205	1153	0.61
21	A	1126	1078	1.39
22	A	1088	1041	3.48
23	A	940	899	5.79
24	A	834	797	6.19
25	A	617	590	40.68
26	A	506	484	0.50
27	A	206	197	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	-1.088	-0.321	0.000
H3	-0.321	1.696	0.000
C4	1.285	0.331	0.756
C5	1.285	0.331	-0.756
C6	-1.998	-1.138	0.000
H7	-2.799	-1.857	0.000
H8	1.776	1.160	1.275
H9	1.331	-0.635	1.268
H10	1.776	1.160	-1.275
H11	1.331	-0.635	-1.268

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4579	1.0955	1.5243	1.5243	2.6800	3.7570	2.2454	2.2421	2.2454	2.2421
C2	1.4579		2.1585	2.5748	2.5748	1.2222	2.2991	3.4677	2.7494	3.4677	2.7494
H3	1.0955	2.1585		2.2391	2.2391	3.2931	4.3325	2.5120	3.1257	2.5120	3.1257
C4	1.5243	2.5748	2.2391		1.5115	3.6748	4.6946	1.0946	1.0942	2.2479	2.2428
C5	1.5243	2.5748	2.2391	1.5115		3.6748	4.6946	2.2479	2.2428	1.0946	1.0942
C6	2.6800	1.2222	3.2931	3.6748	3.6748		1.0770	4.5985	3.5972	4.5985	3.5972
H7	3.7570	2.2991	4.3325	4.6946	4.6946	1.0770		5.6268	4.4898	5.6268	4.4898
H8	2.2454	3.4677	2.5120	1.0946	2.2479	4.5985	5.6268		1.8492	2.5505	3.1443
H9	2.2421	2.7494	3.1257	1.0942	2.2428	3.5972	4.4898	1.8492		3.1443	2.5357
H10	2.2454	3.4677	2.5120	2.2479	1.0946	4.5985	5.6268	2.5505	3.1443		1.8492
H11	2.2421	2.7494	3.1257	2.2428	1.0942	3.5972	4.4898	3.1443	2.5357	1.8492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.771	C1	C4	C5	60.277
C1	C4	H8	117.102	C1	C4	H9	116.838
C1	C5	C4	60.277	C1	C5	H10	117.102
C1	C5	H11	116.838	C2	C1	H3	114.683
C2	C1	C4	119.386	C2	C1	C5	119.386
C2	C6	H7	179.986	H3	C1	C4	116.496
H3	C1	C5	116.496	C4	C1	C5	59.445
C4	C5	H10	118.335	C4	C5	H11	117.903
C5	C4	H8	118.335	C5	C4	H9	117.903
H8	C4	H9	115.313	H10	C5	H11	115.313

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

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

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)