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	hartrees
Energy at 0K	-155.945007
Energy at 298.15K	-155.950014
HF Energy	-155.945007
Nuclear repulsion energy	101.814330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3358	60.71
2	A'	3142	3020	47.06
3	A'	3051	2932	29.69
4	A'	3047	2928	33.23
5	A'	2196	2111	5.86
6	A'	1529	1470	10.35
7	A'	1513	1454	6.32
8	A'	1439	1383	7.48
9	A'	1363	1310	6.24
10	A'	1103	1060	8.70
11	A'	1039	999	1.35
12	A'	845	813	0.02
13	A'	690	664	76.22
14	A'	518	498	8.60
15	A'	201	193	1.57
16	A"	3152	3030	46.84
17	A"	3091	2971	11.59
18	A"	1519	1460	10.95
19	A"	1295	1245	0.17
20	A"	1124	1080	0.78
21	A"	805	774	6.13
22	A"	687	660	77.78
23	A"	357	344	8.59
24	A"	215	207	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-1.903	0.000
C2	0.000	-0.852	0.000
C3	0.745	0.422	0.000
C4	-0.183	1.664	0.000
H5	-1.172	-2.819	0.000
H6	1.402	0.453	0.881
H7	1.402	0.453	-0.881
H8	0.414	2.584	0.000
H9	-0.827	1.668	-0.887
H10	-0.827	1.668	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2239	2.7000	3.5942	1.0664	3.2314	3.2314	4.6063	3.6848	3.6848
C2	1.2239		1.4762	2.5225	2.2902	2.1079	2.1079	3.4612	2.7968	2.7968
C3	2.7000	1.4762		1.5504	3.7664	1.0991	1.0991	2.1872	2.1933	2.1933
C4	3.5942	2.5225	1.5504		4.5913	2.1806	2.1806	1.0973	1.0961	1.0961
H5	1.0664	2.2902	3.7664	4.5913		4.2554	4.2554	5.6319	4.5877	4.5877
H6	3.2314	2.1079	1.0991	2.1806	4.2554		1.7619	2.5089	3.0936	2.5384
H7	3.2314	2.1079	1.0991	2.1806	4.2554	1.7619		2.5089	2.5384	3.0936
H8	4.6063	3.4612	2.1872	1.0973	5.6319	2.5089	2.5089		1.7795	1.7795
H9	3.6848	2.7968	2.1933	1.0961	4.5877	3.0936	2.5384	1.7795		1.7745
H10	3.6848	2.7968	2.1933	1.0961	4.5877	2.5384	3.0936	1.7795	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.472	C2	C1	H5	179.848
C2	C3	C4	112.891	C2	C3	H6	108.993
C2	C3	H7	108.993	C3	C4	H8	110.220
C3	C4	H9	110.777	C3	C4	H10	110.777
C4	C3	H6	109.605	C4	C3	H7	109.605
H6	C3	H7	106.553	H8	C4	H9	108.446
H8	C4	H10	108.446	H9	C4	H10	108.092

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

using model chemistry: B3LYP/LANL2DZ

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	-0.488
2	C	0.180
3	C	-0.411
4	C	-0.606
5	H	0.274
6	H	0.215
7	H	0.215
8	H	0.200
9	H	0.211
10	H	0.211

	x	y	z	Total
	0.382	0.858	0.000	0.939
CHELPG
AIM
ESP

	x	y	z
x	5.134	1.593	0.000
y	1.593	7.751	0.000
z	0.000	0.000	4.052

<r²>	95.386
(<r²>)^1/2	9.767

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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