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	hartrees
Energy at 0K	-155.965538
Energy at 298.15K	-155.970522
HF Energy	-155.965538
Nuclear repulsion energy	103.071079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3485	3328	67.81
2	A	3156	3014	25.22
3	A	3151	3009	27.53
4	A	3105	2965	4.11
5	A	3070	2932	26.76
6	A	3069	2931	15.33
7	A	2256	2155	7.19
8	A	1506	1438	4.96
9	A	1499	1432	8.29
10	A	1478	1412	4.96
11	A	1416	1352	2.84
12	A	1356	1295	7.60
13	A	1291	1233	0.00
14	A	1109	1059	0.94
15	A	1098	1049	3.86
16	A	1037	990	0.36
17	A	856	817	0.03
18	A	779	744	1.38
19	A	681	650	47.85
20	A	672	641	52.64
21	A	529	505	12.79
22	A	359	343	10.95
23	A	199	190	2.04
24	A	189	180	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.669	-1.846	0.000
C2	0.000	-0.850	0.000
C3	0.754	0.401	0.000
C4	-0.152	1.636	0.000
H5	-1.278	-2.717	0.000
H6	1.407	0.417	0.877
H7	1.407	0.417	-0.877
H8	0.451	2.545	0.000
H9	-0.793	1.645	-0.882
H10	-0.793	1.645	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1990	2.6596	3.5198	1.0636	3.1934	3.1934	4.5314	3.6021	3.6021
C2	1.1990		1.4614	2.4910	2.2625	2.0870	2.0870	3.4254	2.7626	2.7626
C3	2.6596	1.4614		1.5313	3.7223	1.0935	1.0935	2.1650	2.1718	2.1718
C4	3.5198	2.4910	1.5313		4.4966	2.1644	2.1644	1.0911	1.0904	1.0904
H5	1.0636	2.2625	3.7223	4.4966		4.2195	4.2195	5.5393	4.4766	4.4766
H6	3.1934	2.0870	1.0935	2.1644	4.2195		1.7539	2.4921	3.0725	2.5191
H7	3.1934	2.0870	1.0935	2.1644	4.2195	1.7539		2.4921	2.5191	3.0725
H8	4.5314	3.4254	2.1650	1.0911	5.5393	2.4921	2.4921		1.7711	1.7711
H9	3.6021	2.7626	2.1718	1.0904	4.4766	3.0725	2.5191	1.7711		1.7642
H10	3.6021	2.7626	2.1718	1.0904	4.4766	2.5191	3.0725	1.7711	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	177.165	C2	C1	H5	178.939
C2	C3	C4	112.666	C2	C3	H6	108.694
C2	C3	H7	108.694	C3	C4	H8	110.167
C3	C4	H9	110.740	C3	C4	H10	110.740
C4	C3	H6	109.974	C4	C3	H7	109.974
H6	C3	H7	106.644	H8	C4	H9	108.563
H8	C4	H10	108.563	H9	C4	H10	107.993

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

using model chemistry: wB97X-D/TZVP

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	-0.165
2	C	-0.038
3	C	-0.283
4	C	-0.360
5	H	0.166
6	H	0.147
7	H	0.147
8	H	0.133
9	H	0.127
10	H	0.127

	x	y	z	Total
	0.814	-0.179	-0.001	0.833
CHELPG
AIM
ESP

	x	y	z
x	8.859	-0.903	0.001
y	-0.903	5.524	-0.001
z	0.001	-0.001	4.932

<r²>	93.418
(<r²>)^1/2	9.665

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

using model chemistry: wB97X-D/TZVP

States and conformations

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