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	hartrees
Energy at 0K	-155.919917
Energy at 298.15K	-155.924888
HF Energy	-155.919917
Nuclear repulsion energy	102.911494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3375	62.46
2	A'	3138	3017	23.71
3	A'	3055	2937	24.92
4	A'	3037	2920	17.40
5	A'	2241	2154	3.60
6	A'	1499	1441	2.89
7	A'	1467	1410	2.74
8	A'	1402	1348	0.99
9	A'	1343	1291	10.38
10	A'	1087	1045	3.09
11	A'	1036	996	0.12
12	A'	856	823	0.06
13	A'	645	620	44.86
14	A'	519	499	3.99
15	A'	201	193	0.79
16	A"	3145	3023	20.78
17	A"	3072	2954	6.91
18	A"	1489	1431	5.35
19	A"	1282	1232	0.05
20	A"	1100	1058	0.72
21	A"	784	754	1.22
22	A"	629	605	46.94
23	A"	362	348	3.83
24	A"	219	210	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.871	0.000
C2	0.000	-0.844	0.000
C3	0.737	0.412	0.000
C4	-0.177	1.643	0.000
H5	-1.174	-2.782	0.000
H6	1.398	0.440	0.876
H7	1.398	0.440	-0.876
H8	0.418	2.561	0.000
H9	-0.820	1.649	-0.884
H10	-0.820	1.649	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2033	2.6594	3.5429	1.0632	3.1950	3.1950	4.5534	3.6350	3.6350
C2	1.2033		1.4562	2.4934	2.2665	2.0905	2.0905	3.4303	2.7697	2.7697
C3	2.6594	1.4562		1.5340	3.7226	1.0974	1.0974	2.1726	2.1772	2.1772
C4	3.5429	2.4934	1.5340		4.5366	2.1668	2.1668	1.0940	1.0933	1.0933
H5	1.0632	2.2665	3.7226	4.5366		4.2153	4.2153	5.5756	4.5330	4.5330
H6	3.1950	2.0905	1.0974	2.1668	4.2153		1.7524	2.4947	3.0790	2.5262
H7	3.1950	2.0905	1.0974	2.1668	4.2153	1.7524		2.4947	2.5262	3.0790
H8	4.5534	3.4303	2.1726	1.0940	5.5756	2.4947	2.4947		1.7739	1.7739
H9	3.6350	2.7697	2.1772	1.0933	4.5330	3.0790	2.5262	1.7739		1.7681
H10	3.6350	2.7697	2.1772	1.0933	4.5330	2.5262	3.0790	1.7739	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.038	C2	C1	H5	179.609
C2	C3	C4	112.969	C2	C3	H6	109.089
C2	C3	H7	109.089	C3	C4	H8	110.405
C3	C4	H9	110.814	C3	C4	H10	110.814
C4	C3	H6	109.748	C4	C3	H7	109.748
H6	C3	H7	105.953	H8	C4	H9	108.395
H8	C4	H10	108.395	H9	C4	H10	107.926

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.489
2	C	0.299
3	C	-0.360
4	C	-0.435
5	H	0.218
6	H	0.159
7	H	0.159
8	H	0.140
9	H	0.155
10	H	0.155

	x	y	z	Total
	0.291	0.678	0.000	0.738
CHELPG
AIM
ESP

	x	y	z
x	5.453	1.470	0.000
y	1.470	7.989	0.000
z	0.000	0.000	4.432

<r²>	93.217
(<r²>)^1/2	9.655

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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