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	hartrees
Energy at 0K	-154.583775
Energy at 298.15K	-154.586000
HF Energy	-154.583775
Nuclear repulsion energy	89.839238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3363	68.53
2	A'	3180	3142	4.93
3	A'	3087	3050	2.67
4	A'	3068	3031	4.82
5	A'	2136	2110	0.69
6	A'	1615	1595	10.97
7	A'	1397	1380	2.95
8	A'	1277	1261	0.21
9	A'	1079	1066	3.66
10	A'	880	869	1.58
11	A'	631	623	47.77
12	A'	540	533	2.97
13	A'	216	213	2.63
14	A"	971	959	17.55
15	A"	910	899	38.91
16	A"	683	675	1.12
17	A"	604	597	45.75
18	A"	311	307	10.03

Atom	x (Å)	y (Å)
C1	0.585	-0.556
C2	0.000	0.743
C3	-0.116	-1.701
C4	-0.465	1.865
H5	1.678	-0.582
H6	0.389	-2.667
H7	-1.206	-1.706
H8	-0.883	2.850

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4253	1.3428	2.6391	1.0933	2.1196	2.1285	3.7090
C2	1.4253		2.4475	1.2141	2.1383	3.4323	2.7305	2.2840
C3	1.3428	2.4475		3.5831	2.1149	1.0896	1.0897	4.6153
C4	2.6391	1.2141	3.5831		3.2527	4.6113	3.6471	1.0700
H5	1.0933	2.1383	2.1149	3.2527		2.4513	3.0955	4.2820
H6	2.1196	3.4323	1.0896	4.6113	2.4513		1.8617	5.6613
H7	2.1285	2.7305	1.0897	3.6471	3.0955	1.8617		4.5676
H8	3.7090	2.2840	4.6153	1.0700	4.2820	5.6613	4.5676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.298	C1	C3	H6	120.892
C1	C3	H7	121.750	C2	C1	C3	124.274
C2	C1	H5	115.578	C2	C4	H8	179.556
C3	C1	H5	120.148	H6	C3	H7	117.358

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

using model chemistry: PBEPBE/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	-0.163
2	C	-0.202
3	C	-0.162
4	C	0.010
5	H	0.104
6	H	0.103
7	H	0.098
8	H	0.212

	x	y	z	Total
	0.085	-0.372	0.000	0.382
CHELPG
AIM
ESP

	x	y	z
x	5.804	-0.808	0.000
y	-0.808	11.897	0.000
z	0.000	0.000	4.227

<r²>	84.774
(<r²>)^1/2	9.207

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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