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	hartrees
Energy at 0K	-193.454210
Energy at 298.15K	-193.459388
HF Energy	-192.740556
Nuclear repulsion energy	147.063007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3320	53.06
2	A	3318	3123	16.45
3	A	3234	3045	7.83
4	A	3222	3033	6.52
5	A	2231	2101	4.80
6	A	1570	1478	0.23
7	A	1431	1347	5.89
8	A	1256	1182	1.31
9	A	1169	1100	0.52
10	A	1122	1056	3.85
11	A	997	938	16.87
12	A	833	784	1.30
13	A	778	732	2.57
14	A	618	581	44.76
15	A	500	471	2.72
16	A	200	188	0.64
17	A	3305	3112	0.10
18	A	3216	3027	16.34
19	A	1525	1435	0.59
20	A	1242	1169	0.46
21	A	1168	1099	1.47
22	A	1126	1060	3.68
23	A	955	899	4.29
24	A	856	806	7.14
25	A	562	529	41.19
26	A	495	466	8.02
27	A	204	192	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.642	0.000
C2	-1.085	-0.320	0.000
H3	-0.313	1.679	0.000
C4	1.279	0.331	0.750
C5	1.279	0.331	-0.750
C6	-1.988	-1.133	0.000
H7	-2.781	-1.841	0.000
H8	1.762	1.149	1.267
H9	1.330	-0.622	1.257
H10	1.762	1.149	-1.267
H11	1.330	-0.622	-1.257

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4506	1.0830	1.5149	1.5149	2.6652	3.7286	2.2288	2.2242	2.2288	2.2242
C2	1.4506		2.1434	2.5647	2.5647	1.2146	2.2780	3.4458	2.7398	3.4458	2.7398
H3	1.0830	2.1434		2.2162	2.2162	3.2734	4.2996	2.4881	3.0939	2.4881	3.0939
C4	1.5149	2.5647	2.2162		1.5002	3.6579	4.6657	1.0813	1.0808	2.2293	2.2225
C5	1.5149	2.5647	2.2162	1.5002		3.6579	4.6657	2.2293	2.2225	1.0813	1.0808
C6	2.6652	1.2146	3.2734	3.6579	3.6579		1.0634	4.5692	3.5850	4.5692	3.5850
H7	3.7286	2.2780	4.2996	4.6657	4.6657	1.0634		5.5849	4.4691	5.5849	4.4691
H8	2.2288	3.4458	2.4881	1.0813	2.2293	4.5692	5.5849		1.8228	2.5334	3.1131
H9	2.2242	2.7398	3.0939	1.0808	2.2225	3.5850	4.4691	1.8228		3.1131	2.5139
H10	2.2288	3.4458	2.4881	2.2293	1.0813	4.5692	5.5849	2.5334	3.1131		1.8228
H11	2.2242	2.7398	3.0939	2.2225	1.0808	3.5850	4.4691	3.1131	2.5139	1.8228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.552	C1	C4	C5	60.321
C1	C4	H8	117.320	C1	C4	H9	116.948
C1	C5	C4	60.321	C1	C5	H10	117.320
C1	C5	H11	116.948	C2	C1	H3	114.788
C2	C1	C4	119.715	C2	C1	C5	119.715
C2	C6	H7	179.740	H3	C1	C4	116.103
H3	C1	C5	116.103	C4	C1	C5	59.357
C4	C5	H10	118.540	C4	C5	H11	117.968
C5	C4	H8	118.540	C5	C4	H9	117.968
H8	C4	H9	114.936	H10	C5	H11	114.936

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

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

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)