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	hartrees
Energy at 0K	-153.701180
Energy at 298.15K	-153.703640
HF Energy	-153.701180
Nuclear repulsion energy	90.201943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3382	63.74
2	A'	3283	3162	5.68
3	A'	3192	3075	2.34
4	A'	3180	3063	3.35
5	A'	2246	2163	0.30
6	A'	1691	1629	4.67
7	A'	1494	1439	3.91
8	A'	1364	1314	0.52
9	A'	1150	1108	7.45
10	A'	902	869	1.86
11	A'	741	714	51.89
12	A'	577	556	4.62
13	A'	227	219	3.55
14	A"	1032	994	16.51
15	A"	987	951	68.29
16	A"	727	700	37.22
17	A"	711	685	22.94
18	A"	328	316	10.95

Atom	x (Å)	y (Å)
C1	0.588	-0.553
C2	0.000	0.740
C3	-0.113	-1.692
C4	-0.477	1.851
H5	1.676	-0.584
H6	0.386	-2.654
H7	-1.197	-1.690
H8	-0.852	2.845

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4203	1.3375	2.6291	1.0886	2.1116	2.1172	3.6900
C2	1.4203		2.4346	1.2090	2.1360	3.4167	2.7096	2.2705
C3	1.3375	2.4346		3.5614	2.1043	1.0845	1.0845	4.5965
C4	2.6291	1.2090	3.5614		3.2505	4.5875	3.6139	1.0621
H5	1.0886	2.1360	2.1043	3.2505		2.4395	3.0792	4.2599
H6	2.1116	3.4167	1.0845	4.5875	2.4395		1.8541	5.6371
H7	2.1172	2.7096	1.0845	3.6139	3.0792	1.8541		4.5486
H8	3.6900	2.2705	4.5965	1.0621	4.2599	5.6371	4.5486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.799	C1	C3	H6	120.987
C1	C3	H7	121.538	C2	C1	C3	123.941
C2	C1	H5	116.099	C2	C4	H8	177.383
C3	C1	H5	119.960	H6	C3	H7	117.475

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

using model chemistry: HSEh1PBE/3-21G

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	-0.278
2	C	0.043
3	C	-0.386
4	C	-0.367
5	H	0.251
6	H	0.223
7	H	0.230
8	H	0.284

	x	y	z	Total
	0.033	-0.404	0.000	0.405
CHELPG
AIM
ESP

	x	y	z
x	4.148	-0.851	0.000
y	-0.851	9.767	0.000
z	0.000	0.000	1.586

<r²>	83.665
(<r²>)^1/2	9.147

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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