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	hartrees
Energy at 0K	-194.108711
Energy at 298.15K	-194.113953
Nuclear repulsion energy	147.638443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3464	3349	79.18
2	A	3225	3118	10.24
3	A	3139	3036	5.62
4	A	3133	3030	5.62
5	A	2210	2137	31.04
6	A	1504	1454	1.05
7	A	1382	1336	3.47
8	A	1214	1174	0.65
9	A	1139	1101	0.41
10	A	1061	1026	6.40
11	A	961	930	21.12
12	A	815	788	1.01
13	A	755	730	3.10
14	A	688	665	43.08
15	A	507	490	10.73
16	A	205	198	1.67
17	A	3210	3104	0.13
18	A	3130	3027	16.11
19	A	1474	1425	2.91
20	A	1203	1164	0.84
21	A	1117	1080	0.66
22	A	1085	1049	5.54
23	A	894	864	1.50
24	A	821	794	9.09
25	A	629	608	50.71
26	A	522	505	4.13
27	A	210	203	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.612	0.152	0.000
C2	-0.560	0.978	0.000
H3	1.547	0.698	0.000
C4	0.612	-1.169	0.748
C5	0.612	-1.169	-0.748
C6	-1.541	1.671	0.000
H7	-2.407	2.284	0.000
H8	1.521	-1.441	1.266
H9	-0.300	-1.442	1.258
H10	1.521	-1.441	-1.266
H11	-0.300	-1.442	-1.258

	C1	C2	H3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4337	1.0829	1.5175	1.5175	2.6349	3.6962	2.2281	2.2258	2.2281	2.2258
C2	1.4337		2.1256	2.5573	2.5573	1.2012	2.2626	3.4322	2.7395	3.4322	2.7395
H3	1.0829	2.1256		2.2174	2.2174	3.2379	4.2607	2.4851	3.0938	2.4851	3.0938
C4	1.5175	2.5573	2.2174		1.4963	3.6411	4.6472	1.0808	1.0800	2.2265	2.2209
C5	1.5175	2.5573	2.2174	1.4963		3.6411	4.6472	2.2265	2.2209	1.0808	1.0800
C6	2.6349	1.2012	3.2379	3.6411	3.6411		1.0613	4.5451	3.5794	4.5451	3.5794
H7	3.6962	2.2626	4.2607	4.6472	4.6472	1.0613		5.5592	4.4616	5.5592	4.4616
H8	2.2281	3.4322	2.4851	1.0808	2.2265	4.5451	5.5592		1.8206	2.5324	3.1126
H9	2.2258	2.7395	3.0938	1.0800	2.2209	3.5794	4.4616	1.8206		3.1126	2.5169
H10	2.2281	3.4322	2.4851	2.2265	1.0808	4.5451	5.5592	2.5324	3.1126		1.8206
H11	2.2258	2.7395	3.0938	2.2209	1.0800	3.5794	4.4616	3.1126	2.5169	1.8206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	179.940	C1	C4	C5	60.463
C1	C4	H8	117.083	C1	C4	H9	116.930
C1	C5	C4	60.463	C1	C5	H10	117.083
C1	C5	H11	116.930	C2	C1	H3	114.547
C2	C1	C4	120.087	C2	C1	C5	120.087
C2	C6	H7	179.942	H3	C1	C4	116.012
H3	C1	C5	116.012	C4	C1	C5	59.074
C4	C5	H10	118.641	C4	C5	H11	118.197
C5	C4	H8	118.641	C5	C4	H9	118.197
H8	C4	H9	114.818	H10	C5	H11	114.818

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.133
2	C	0.080
3	H	0.151
4	C	-0.360
5	C	-0.360
6	C	-0.239
7	H	0.226
8	H	0.156
9	H	0.162
10	H	0.156
11	H	0.162

	x	y	z	Total
	0.662	-0.767	0.000	1.013
CHELPG
AIM
ESP

	x	y	z
x	9.127	-2.391	0.000
y	-2.391	9.575	0.000
z	0.000	0.000	7.275

<r²>	120.633
(<r²>)^1/2	10.983

All results from a given calculation for C5H6 (Cyclopropylacetylene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (Cyclopropylacetylene)