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	hartrees
Energy at 0K	-26.120139
Energy at 298.15K	-26.125022
HF Energy	-26.120139
Nuclear repulsion energy	54.997891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3356	63.80
2	A'	3123	3016	46.85
3	A'	3051	2947	37.77
4	A'	3047	2943	29.39
5	A'	2212	2137	5.06
6	A'	1502	1451	4.74
7	A'	1481	1430	2.78
8	A'	1411	1363	1.23
9	A'	1336	1290	13.73
10	A'	1081	1044	5.02
11	A'	1011	976	0.35
12	A'	839	810	0.02
13	A'	650	628	83.86
14	A'	507	490	2.21
15	A'	187	181	0.54
16	A"	3136	3028	51.65
17	A"	3087	2981	9.77
18	A"	1496	1444	7.09
19	A"	1279	1235	0.10
20	A"	1085	1048	0.97
21	A"	772	745	1.88
22	A"	648	626	86.27
23	A"	331	319	3.52
24	A"	224	217	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-1.902	0.000
C2	0.000	-0.852	0.000
C3	0.768	0.422	0.000
C4	-0.165	1.665	0.000
H5	-1.248	-2.807	0.000
H6	1.425	0.444	0.887
H7	1.425	0.444	-0.887
H8	0.436	2.591	0.000
H9	-0.813	1.667	-0.892
H10	-0.813	1.667	0.892

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2467	2.7344	3.6034	1.0723	3.2699	3.2699	4.6284	3.6817	3.6817
C2	1.2467		1.4880	2.5229	2.3190	2.1211	2.1211	3.4713	2.7934	2.7934
C3	2.7344	1.4880		1.5542	3.8067	1.1041	1.1041	2.1947	2.2009	2.2009
C4	3.6034	2.5229	1.5542		4.6014	2.1923	2.1923	1.1041	1.1025	1.1025
H5	1.0723	2.3190	3.8067	4.6014		4.3015	4.3015	5.6550	4.5826	4.5826
H6	3.2699	2.1211	1.1041	2.1923	4.3015		1.7738	2.5251	3.1094	2.5502
H7	3.2699	2.1211	1.1041	2.1923	4.3015	1.7738		2.5251	2.5502	3.1094
H8	4.6284	3.4713	2.1947	1.1041	5.6550	2.5251	2.5251		1.7916	1.7916
H9	3.6817	2.7934	2.2009	1.1025	4.5826	3.1094	2.5502	1.7916		1.7842
H10	3.6817	2.7934	2.2009	1.1025	4.5826	2.5502	3.1094	1.7916	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.448	C2	C1	H5	179.858
C2	C3	C4	112.039	C2	C3	H6	108.932
C2	C3	H7	108.932	C3	C4	H8	110.143
C3	C4	H9	110.728	C3	C4	H10	110.728
C4	C3	H6	109.954	C4	C3	H7	109.954
H6	C3	H7	106.885	H8	C4	H9	108.571
H8	C4	H10	108.571	H9	C4	H10	108.026

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)

using model chemistry: B3LYP/CEP-31G*

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	-0.321
2	C	-0.575
3	C	0.216
4	C	-0.521
5	H	0.417
6	H	0.139
7	H	0.139
8	H	0.175
9	H	0.165
10	H	0.165

	x	y	z	Total
	0.382	0.918	0.000	0.994
CHELPG
AIM
ESP

	x	y	z
x	5.541	1.685	0.000
y	1.685	8.244	0.000
z	0.000	0.000	4.136

<r²>	79.451
(<r²>)^1/2	8.914

All results from a given calculation for CHCCH2CH3 (1-Butyne)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CHCCH₂CH₃ (1-Butyne)