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	hartrees
Energy at 0K	-153.827207
Energy at 298.15K	-153.829677
HF Energy	-153.827207
Nuclear repulsion energy	90.208600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3318	66.81
2	A'	3293	3121	5.50
3	A'	3210	3043	3.60
4	A'	3199	3032	1.21
5	A'	2265	2147	0.35
6	A'	1709	1620	4.48
7	A'	1502	1424	4.48
8	A'	1371	1300	0.58
9	A'	1157	1096	8.29
10	A'	895	848	2.22
11	A'	766	726	52.79
12	A'	583	553	5.56
13	A'	229	217	3.67
14	A"	1040	985	7.18
15	A"	1002	949	80.20
16	A"	740	702	55.02
17	A"	712	675	6.92
18	A"	321	304	12.12

Atom	x (Å)	y (Å)
C1	0.599	-0.554
C2	0.000	0.746
C3	-0.102	-1.689
C4	-0.492	1.848
H5	1.686	-0.574
H6	0.396	-2.653
H7	-1.186	-1.691
H8	-0.930	2.816

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4308	1.3347	2.6375	1.0870	2.1095	2.1167	3.7000
C2	1.4308		2.4373	1.2068	2.1409	3.4219	2.7098	2.2693
C3	1.3347	2.4373		3.5586	2.1073	1.0846	1.0845	4.5806
C4	2.6375	1.2068	3.5586		3.2567	4.5876	3.6058	1.0625
H5	1.0870	2.1409	2.1073	3.2567		2.4473	3.0817	4.2815
H6	2.1095	3.4219	1.0846	4.5876	2.4473		1.8518	5.6273
H7	2.1167	2.7098	1.0845	3.6058	3.0817	1.8518		4.5135
H8	3.7000	2.2693	4.5806	1.0625	4.2815	5.6273	4.5135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.293	C1	C3	H6	121.027
C1	C3	H7	121.736	C2	C1	C3	123.567
C2	C1	H5	115.818	C2	C4	H8	179.683
C3	C1	H5	120.616	H6	C3	H7	117.236

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

using model chemistry: wB97X-D/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	-0.270
2	C	0.046
3	C	-0.388
4	C	-0.387
5	H	0.251
6	H	0.223
7	H	0.231
8	H	0.293

	x	y	z	Total
	0.035	-0.433	0.000	0.434
CHELPG
AIM
ESP

	x	y	z
x	4.148	-0.812	0.000
y	-0.812	9.527	0.000
z	0.000	0.000	1.575

<r²>	83.580
(<r²>)^1/2	9.142

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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