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	hartrees
Energy at 0K	-155.966884
Energy at 298.15K	-155.971833
HF Energy	-155.966884
Nuclear repulsion energy	102.521268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3357	52.06
2	A'	3131	3007	31.74
3	A'	3060	2939	28.17
4	A'	3035	2914	21.86
5	A'	2241	2152	2.22
6	A'	1536	1475	2.73
7	A'	1508	1448	2.22
8	A'	1438	1381	0.59
9	A'	1371	1316	13.17
10	A'	1102	1059	3.34
11	A'	1029	988	0.17
12	A'	854	820	0.02
13	A'	613	588	48.35
14	A'	522	501	2.09
15	A'	205	197	0.51
16	A"	3138	3013	29.24
17	A"	3063	2942	11.77
18	A"	1526	1465	5.16
19	A"	1304	1252	0.10
20	A"	1124	1080	0.30
21	A"	798	766	1.41
22	A"	600	576	49.58
23	A"	366	352	2.38
24	A"	227	218	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.335	-1.467	0.000
C2	0.740	-0.416	0.000
C3	0.000	0.848	0.000
C4	-1.528	0.652	0.000
H5	1.863	-2.393	0.000
H6	0.295	1.440	0.877
H7	0.295	1.440	-0.877
H8	-2.035	1.622	0.000
H9	-1.849	0.094	-0.885
H10	-1.849	0.094	0.885

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2078	2.6721	3.5610	1.0661	3.2096	3.2096	4.5716	3.6543	3.6543
C2	1.2078		1.4643	2.5062	2.2739	2.1003	2.1003	3.4432	2.7829	2.7829
C3	2.6721	1.4643		1.5402	3.7382	1.0986	1.0986	2.1777	2.1840	2.1840
C4	3.5610	2.5062	1.5402		4.5568	2.1706	2.1706	1.0953	1.0945	1.0945
H5	1.0661	2.2739	3.7382	4.5568		4.2333	4.2333	5.5962	4.5545	4.5545
H6	3.2096	2.1003	1.0986	2.1706	4.2333		1.7544	2.4963	3.0842	2.5310
H7	3.2096	2.1003	1.0986	2.1706	4.2333	1.7544		2.4963	2.5310	3.0842
H8	4.5716	3.4432	2.1777	1.0953	5.5962	2.4963	2.4963		1.7760	1.7760
H9	3.6543	2.7829	2.1840	1.0945	4.5545	3.0842	2.5310	1.7760		1.7706
H10	3.6543	2.7829	2.1840	1.0945	4.5545	2.5310	3.0842	1.7760	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.141	C2	C1	H5	179.804
C2	C3	C4	113.030	C2	C3	H6	109.241
C2	C3	H7	109.241	C3	C4	H8	110.295
C3	C4	H9	110.850	C3	C4	H10	110.850
C4	C3	H6	109.555	C4	C3	H7	109.555
H6	C3	H7	105.973	H8	C4	H9	108.391
H8	C4	H10	108.391	H9	C4	H10	107.974

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

using model chemistry: B3LYP/6-31G*

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	-0.485
2	C	0.324
3	C	-0.393
4	C	-0.437
5	H	0.184
6	H	0.171
7	H	0.171
8	H	0.147
9	H	0.160
10	H	0.160

	x	y	z	Total
	-0.414	0.536	0.000	0.677
CHELPG
AIM
ESP

	x	y	z
x	5.705	-1.950	0.000
y	-1.950	7.100	0.000
z	0.000	0.000	4.051

<r²>	94.049
(<r²>)^1/2	9.698

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

using model chemistry: B3LYP/6-31G*

States and conformations

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