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	hartrees
Energy at 0K	-26.086884
Energy at 298.15K	-26.091848
HF Energy	-26.086884
Nuclear repulsion energy	54.826083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3372	60.82
2	A'	3129	3030	64.98
3	A'	3045	2948	35.09
4	A'	3040	2944	47.66
5	A'	2186	2117	4.15
6	A'	1515	1467	8.45
7	A'	1499	1451	4.55
8	A'	1428	1383	4.03
9	A'	1349	1307	8.64
10	A'	1095	1061	8.05
11	A'	1024	992	1.13
12	A'	838	812	0.06
13	A'	691	670	95.23
14	A'	515	499	5.60
15	A'	191	185	1.02
16	A"	3142	3042	71.72
17	A"	3087	2989	13.11
18	A"	1508	1460	9.48
19	A"	1284	1243	0.19
20	A"	1106	1071	1.09
21	A"	795	770	3.67
22	A"	690	668	99.24
23	A"	333	322	6.20
24	A"	221	214	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.675	-1.911	0.000
C2	0.000	-0.858	0.000
C3	0.771	0.423	0.000
C4	-0.165	1.673	0.000
H5	-1.250	-2.814	0.000
H6	1.429	0.450	0.887
H7	1.429	0.450	-0.887
H8	0.437	2.599	0.000
H9	-0.813	1.676	-0.892
H10	-0.813	1.676	0.892

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2512	2.7458	3.6208	1.0699	3.2850	3.2850	4.6454	3.6989	3.6989
C2	1.2512		1.4949	2.5368	2.3210	2.1308	2.1308	3.4845	2.8067	2.8067
C3	2.7458	1.4949		1.5622	3.8156	1.1048	1.1048	2.2017	2.2082	2.2082
C4	3.6208	2.5368	1.5622		4.6163	2.1965	2.1965	1.1042	1.1028	1.1028
H5	1.0699	2.3210	3.8156	4.6163		4.3147	4.3147	5.6694	4.5980	4.5980
H6	3.2850	2.1308	1.1048	2.1965	4.3147		1.7739	2.5276	3.1138	2.5554
H7	3.2850	2.1308	1.1048	2.1965	4.3147	1.7739		2.5276	2.5554	3.1138
H8	4.6454	3.4845	2.2017	1.1042	5.6694	2.5276	2.5276		1.7921	1.7921
H9	3.6989	2.8067	2.2082	1.1028	4.5980	3.1138	2.5554	1.7921		1.7845
H10	3.6989	2.8067	2.2082	1.1028	4.5980	2.5554	3.1138	1.7921	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.384	C2	C1	H5	179.833
C2	C3	C4	112.136	C2	C3	H6	109.176
C2	C3	H7	109.176	C3	C4	H8	110.136
C3	C4	H9	110.724	C3	C4	H10	110.724
C4	C3	H6	109.700	C4	C3	H7	109.700
H6	C3	H7	106.805	H8	C4	H9	108.582
H8	C4	H10	108.582	H9	C4	H10	108.019

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	-0.440
2	C	-0.454
3	C	0.209
4	C	-0.491
5	H	0.420
6	H	0.136
7	H	0.136
8	H	0.167
9	H	0.158
10	H	0.158

	x	y	z	Total
	0.388	0.941	0.000	1.018
CHELPG
AIM
ESP

	x	y	z
x	5.374	1.743	0.000
y	1.743	8.016	0.000
z	0.000	0.000	3.952

<r²>	80.068
(<r²>)^1/2	8.948

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)