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	hartrees
Energy at 0K	-153.770664
Energy at 298.15K	-153.773340
HF Energy	-153.770664
Nuclear repulsion energy	90.937533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3280	74.88
2	A'	3386	3069	7.88
3	A'	3320	3009	5.41
4	A'	3297	2988	3.80
5	A'	2378	2155	2.35
6	A'	1816	1646	7.92
7	A'	1559	1413	4.34
8	A'	1427	1293	1.84
9	A'	1193	1082	4.41
10	A'	929	842	3.90
11	A'	819	743	47.19
12	A'	605	548	10.49
13	A'	253	229	4.03
14	A"	1115	1011	1.33
15	A"	1092	990	66.95
16	A"	804	729	52.86
17	A"	770	698	1.09
18	A"	358	325	15.08

Atom	x (Å)	y (Å)
C1	0.576	-0.568
C2	0.000	0.747
C3	-0.135	-1.678
C4	-0.438	1.846
H5	1.649	-0.611
H6	0.347	-2.636
H7	-1.207	-1.661
H8	-0.811	2.831

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4358	1.3171	2.6181	1.0740	2.0803	2.0913	3.6713
C2	1.4358		2.4281	1.1827	2.1362	3.4007	2.6939	2.2363
C3	1.3171	2.4281		3.5362	2.0778	1.0726	1.0728	4.5590
C4	2.6181	1.1827	3.5362		3.2233	4.5498	3.5905	1.0537
H5	1.0740	2.1362	2.0778	3.2233		2.4072	3.0430	4.2308
H6	2.0803	3.4007	1.0726	4.5498	2.4072		1.8345	5.5883
H7	2.0913	2.6939	1.0728	3.5905	3.0430	1.8345		4.5099
H8	3.6713	2.2363	4.5590	1.0537	4.2308	5.5883	4.5099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.070	C1	C3	H6	120.697
C1	C3	H7	121.774	C2	C1	C3	123.724
C2	C1	H5	115.929	C2	C4	H8	179.045
C3	C1	H5	120.347	H6	C3	H7	117.530

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

using model chemistry: HF/Def2TZVPP

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	-0.247
2	C	-0.142
3	C	-0.095
4	C	0.050
5	H	0.083
6	H	0.081
7	H	0.077
8	H	0.192

	x	y	z	Total
	0.049	-0.532	0.000	0.535
CHELPG
AIM
ESP

	x	y	z
x	5.425	-0.349	0.000
y	-0.349	10.630	0.000
z	0.000	0.000	4.146

<r²>	83.208
(<r²>)^1/2	9.122

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

using model chemistry: HF/Def2TZVPP

States and conformations

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