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	hartrees
Energy at 0K	-153.761598
Energy at 298.15K	-153.764284
HF Energy	-153.761598
Nuclear repulsion energy	90.899519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3295	79.87
2	A'	3391	3081	8.70
3	A'	3325	3021	5.67
4	A'	3301	2999	3.36
5	A'	2386	2168	1.88
6	A'	1818	1652	7.67
7	A'	1561	1418	3.93
8	A'	1430	1299	1.66
9	A'	1195	1086	5.61
10	A'	929	844	3.71
11	A'	824	749	49.66
12	A'	607	551	10.69
13	A'	253	230	4.56
14	A"	1113	1011	0.45
15	A"	1091	991	74.21
16	A"	807	734	56.26
17	A"	769	699	1.16
18	A"	359	326	15.84

Atom	x (Å)	y (Å)
C1	0.576	-0.564
C2	0.000	0.748
C3	-0.128	-1.676
C4	-0.448	1.839
H5	1.650	-0.610
H6	0.359	-2.632
H7	-1.201	-1.664
H8	-0.813	2.827

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4329	1.3160	2.6126	1.0748	2.0788	2.0901	3.6652
C2	1.4329		2.4270	1.1799	2.1367	3.3984	2.6941	2.2330
C3	1.3160	2.4270		3.5299	2.0732	1.0727	1.0733	4.5552
C4	2.6126	1.1799	3.5299		3.2247	4.5433	3.5834	1.0535
H5	1.0748	2.1367	2.0732	3.2247		2.3988	3.0399	4.2287
H6	2.0788	3.3984	1.0727	4.5433	2.3988		1.8362	5.5835
H7	2.0901	2.6941	1.0733	3.5834	3.0399	1.8362		4.5080
H8	3.6652	2.2330	4.5552	1.0535	4.2287	5.5835	4.5080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.581	C1	C3	H6	120.637
C1	C3	H7	121.704	C2	C1	C3	123.938
C2	C1	H5	116.140	C2	C4	H8	178.015
C3	C1	H5	119.922	H6	C3	H7	117.660

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)

using model chemistry: HF/TZVP

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	-0.244
2	C	-0.107
3	C	-0.220
4	C	0.010
5	H	0.139
6	H	0.112
7	H	0.126
8	H	0.184

	x	y	z	Total
	0.042	-0.522	0.000	0.523
CHELPG
AIM
ESP

	x	y	z
x	5.090	-0.357	0.000
y	-0.357	10.500	0.000
z	0.000	0.000	3.649

<r²>	83.276
(<r²>)^1/2	9.126

All results from a given calculation for C2H3CCH (1-Buten-3-yne)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)