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	hartrees
Energy at 0K	-152.978214
Energy at 298.15K	-152.980518
Nuclear repulsion energy	90.115976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3354	77.18
2	A'	3194	3137	2.49
3	A'	3100	3044	0.10
4	A'	3075	3020	2.56
5	A'	2199	2159	0.48
6	A'	1647	1617	4.67
7	A'	1436	1410	6.35
8	A'	1313	1289	0.25
9	A'	1113	1093	7.27
10	A'	898	882	0.98
11	A'	677	665	52.45
12	A'	559	549	3.58
13	A'	216	212	3.16
14	A"	986	968	19.97
15	A"	929	912	64.19
16	A"	698	686	11.71
17	A"	647	635	50.49
18	A"	314	308	9.48

Atom	x (Å)	y (Å)
C1	0.589	-0.544
C2	0.000	0.735
C3	-0.104	-1.691
C4	-0.482	1.850
H5	1.688	-0.574
H6	0.404	-2.660
H7	-1.198	-1.692
H8	-0.917	2.830

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4081	1.3400	2.6224	1.0993	2.1236	2.1242	3.6948
C2	1.4081		2.4279	1.2145	2.1363	3.4184	2.7064	2.2868
C3	1.3400	2.4279		3.5607	2.1114	1.0938	1.0943	4.5933
C4	2.6224	1.2145	3.5607		3.2534	4.5955	3.6133	1.0723
H5	1.0993	2.1363	2.1114	3.2534		2.4490	3.0951	4.2865
H6	2.1236	3.4184	1.0938	4.5955	2.4490		1.8717	5.6461
H7	2.1242	2.7064	1.0943	3.6133	3.0951	1.8717		4.5305
H8	3.6948	2.2868	4.5933	1.0723	4.2865	5.6461	4.5305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.635	C1	C3	H6	121.188
C1	C3	H7	121.198	C2	C1	C3	124.118
C2	C1	H5	116.313	C2	C4	H8	179.446
C3	C1	H5	119.570	H6	C3	H7	117.614

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

using model chemistry: LSDA/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	-0.300
2	C	0.093
3	C	-0.380
4	C	-0.360
5	H	0.242
6	H	0.217
7	H	0.223
8	H	0.266

	x	y	z	Total
	0.038	-0.342	0.000	0.344
CHELPG
AIM
ESP

	x	y	z
x	4.261	-0.997	0.000
y	-0.997	10.008	0.000
z	0.000	0.000	1.621

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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