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	hartrees
Energy at 0K	-153.804350
Energy at 298.15K	-153.806800
Nuclear repulsion energy	90.254960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3358	61.05
2	A'	3282	3140	6.62
3	A'	3192	3054	2.46
4	A'	3180	3042	3.67
5	A'	2241	2144	0.32
6	A'	1688	1615	4.75
7	A'	1491	1427	3.32
8	A'	1360	1301	0.55
9	A'	1145	1096	7.11
10	A'	897	858	1.97
11	A'	738	706	49.95
12	A'	573	548	4.43
13	A'	226	216	3.42
14	A"	1029	985	14.96
15	A"	985	942	66.76
16	A"	724	693	38.97
17	A"	712	681	18.87
18	A"	327	313	10.35

Atom	x (Å)	y (Å)
C1	0.590	-0.552
C2	0.000	0.741
C3	-0.111	-1.690
C4	-0.474	1.852
H5	1.676	-0.583
H6	0.385	-2.652
H7	-1.194	-1.687
H8	-0.900	2.823

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4213	1.3363	2.6289	1.0867	2.1100	2.1144	3.6902
C2	1.4213		2.4331	1.2078	2.1359	3.4149	2.7054	2.2690
C3	1.3363	2.4331		3.5601	2.1025	1.0830	1.0830	4.5818
C4	2.6289	1.2078	3.5601		3.2480	4.5853	3.6112	1.0613
H5	1.0867	2.1359	2.1025	3.2480		2.4393	3.0755	4.2710
H6	2.1100	3.4149	1.0830	4.5853	2.4393		1.8511	5.6247
H7	2.1144	2.7054	1.0830	3.6112	3.0755	1.8511		4.5199
H8	3.6902	2.2690	4.5818	1.0613	4.2710	5.6247	4.5199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.556	C1	C3	H6	121.069
C1	C3	H7	121.496	C2	C1	C3	123.816
C2	C1	H5	116.139	C2	C4	H8	179.383
C3	C1	H5	120.045	H6	C3	H7	117.435

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

using model chemistry: B1B95/3-21G

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	0.049
3	C	-0.369
4	C	-0.361
5	H	0.243
6	H	0.215
7	H	0.222
8	H	0.271

	x	y	z	Total
	0.032	-0.397	0.000	0.398
CHELPG
AIM
ESP

	x	y	z
x	4.147	-0.845	0.000
y	-0.845	9.741	0.000
z	0.000	0.000	1.585

<r²>	83.586
(<r²>)^1/2	9.143

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

using model chemistry: B1B95/3-21G

States and conformations

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