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	hartrees
Energy at 0K	-193.992375
Energy at 298.15K	-193.996695
HF Energy	-193.992375
Nuclear repulsion energy	141.202130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3374	65.58
2	A'	3101	3061	28.22
3	A'	3081	3040	0.86
4	A'	3061	3022	4.04
5	A'	2960	2922	25.72
6	A'	2133	2106	8.97
7	A'	1628	1607	6.09
8	A'	1450	1431	10.86
9	A'	1397	1379	6.86
10	A'	1367	1349	5.89
11	A'	1237	1221	0.16
12	A'	1097	1083	0.12
13	A'	957	944	19.58
14	A'	888	876	4.23
15	A'	651	643	7.73
16	A'	627	619	38.89
17	A'	364	359	6.66
18	A'	153	151	0.37
19	A"	3003	2964	17.02
20	A"	1451	1432	5.74
21	A"	1032	1019	1.27
22	A"	955	943	0.71
23	A"	726	716	21.08
24	A"	580	573	55.37
25	A"	487	481	9.26
26	A"	263	260	2.25
27	A"	116	114	0.77

Atom	x (Å)	y (Å)	z (Å)
H1	3.157	-0.931	0.000
C2	2.243	-0.384	0.000
C3	1.201	0.236	0.000
H4	0.114	2.072	0.000
C5	0.000	0.989	0.000
H6	-2.080	1.154	0.000
C7	-1.240	0.461	0.000
H8	-0.666	-1.613	0.000
H9	-2.171	-1.258	0.879
H10	-2.171	-1.258	-0.879
C11	-1.568	-0.996	0.000

	H1	C2	C3	H4	C5	H6	C7	H8	H9	H10	C11
H1		1.0655	2.2779	4.2760	3.6953	5.6370	4.6123	3.8839	5.4102	5.4102	4.7257
C2	1.0655		1.2124	3.2509	2.6299	4.5882	3.5838	3.1578	4.5845	4.5845	3.8594
C3	2.2779	1.2124		2.1343	1.4176	3.4069	2.4512	2.6275	3.7912	3.7912	3.0304
H4	4.2760	3.2509	2.1343		1.0892	2.3779	2.1048	3.7670	4.1332	4.1332	3.4990
C5	3.6953	2.6299	1.4176	1.0892		2.0864	1.3479	2.6860	3.2458	3.2458	2.5296
H6	5.6370	4.5882	3.4069	2.3779	2.0864		1.0892	3.1073	2.5690	2.5690	2.2103
C7	4.6123	3.5838	2.4512	2.1048	1.3479	1.0892		2.1516	2.1432	2.1432	1.4932
H8	3.8839	3.1578	2.6275	3.7670	2.6860	3.1073	2.1516		1.7785	1.7785	1.0925
H9	5.4102	4.5845	3.7912	4.1332	3.2458	2.5690	2.1432	1.7785		1.7582	1.0978
H10	5.4102	4.5845	3.7912	4.1332	3.2458	2.5690	2.1432	1.7785	1.7582		1.0978
C11	4.7257	3.8594	3.0304	3.4990	2.5296	2.2103	1.4932	1.0925	1.0978	1.0978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	179.433	C2	C3	C5	179.774
C3	C5	H4	116.096	C3	C5	C7	124.592
H4	C5	C7	119.312	C5	C7	H6	117.349
C5	C7	C11	125.768	H6	C7	C11	116.884
C7	C11	H8	111.567	C7	C11	H9	110.677
C7	C11	H10	110.677	H8	C11	H9	108.582
H8	C11	H10	108.582	H9	C11	H10	106.593

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (Z)-)

using model chemistry: B97D3/6-311+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	H	0.197
2	C	-0.201
3	C	0.544
4	H	0.112
5	C	-0.567
6	H	0.103
7	C	-0.209
8	H	0.138
9	H	0.123
10	H	0.123
11	C	-0.363

	x	y	z	Total
	-0.871	-0.226	0.000	0.899
CHELPG
AIM
ESP

	x	y	z
x	14.177	-0.561	0.000
y	-0.561	8.756	0.000
z	0.000	0.000	6.494

<r²>	133.546
(<r²>)^1/2	11.556

All results from a given calculation for C5H6 (3-Penten-1-yne, (Z)-)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (3-Penten-1-yne, (Z)-)