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	hartrees
Energy at 0K	-25.899502
Energy at 298.15K	-25.904408
HF Energy	-25.385458
Nuclear repulsion energy	55.486312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3314	46.40
2	A'	3170	3020	33.31
3	A'	3081	2936	21.93
4	A'	3072	2927	29.71
5	A'	2111	2012	0.63
6	A'	1541	1468	4.75
7	A'	1522	1450	2.65
8	A'	1447	1379	2.80
9	A'	1372	1307	9.42
10	A'	1107	1055	3.44
11	A'	1039	990	1.20
12	A'	853	812	0.25
13	A'	582	555	74.59
14	A'	502	478	0.76
15	A'	196	187	0.49
16	A"	3181	3031	31.20
17	A"	3133	2985	6.97
18	A"	1535	1463	7.41
19	A"	1302	1240	0.01
20	A"	1122	1069	0.78
21	A"	792	754	0.14
22	A"	566	540	75.14
23	A"	368	350	1.32
24	A"	229	218	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.642	-1.892	0.000
C2	0.000	-0.846	0.000
C3	0.754	0.424	0.000
C4	-0.177	1.654	0.000
H5	-1.197	-2.805	0.000
H6	1.405	0.447	0.882
H7	1.405	0.447	-0.882
H8	0.413	2.576	0.000
H9	-0.818	1.648	-0.887
H10	-0.818	1.648	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2268	2.7036	3.5755	1.0683	3.2306	3.2306	4.5908	3.6532	3.6532
C2	1.2268		1.4769	2.5060	2.2951	2.1034	2.1034	3.4474	2.7705	2.7705
C3	2.7036	1.4769		1.5426	3.7719	1.0967	1.0967	2.1795	2.1807	2.1807
C4	3.5755	2.5060	1.5426		4.5733	2.1768	2.1768	1.0954	1.0940	1.0940
H5	1.0683	2.2951	3.7719	4.5733		4.2566	4.2566	5.6166	4.5559	4.5559
H6	3.2306	2.1034	1.0967	2.1768	4.2566		1.7643	2.5096	3.0843	2.5266
H7	3.2306	2.1034	1.0967	2.1768	4.2566	1.7643		2.5096	2.5266	3.0843
H8	4.5908	3.4474	2.1795	1.0954	5.6166	2.5096	2.5096		1.7784	1.7784
H9	3.6532	2.7705	2.1807	1.0940	4.5559	3.0843	2.5266	1.7784		1.7737
H10	3.6532	2.7705	2.1807	1.0940	4.5559	2.5266	3.0843	1.7784	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.147	C2	C1	H5	179.724
C2	C3	C4	112.170	C2	C3	H6	108.733
C2	C3	H7	108.733	C3	C4	H8	110.271
C3	C4	H9	110.447	C3	C4	H10	110.447
C4	C3	H6	109.979	C4	C3	H7	109.979
H6	C3	H7	107.102	H8	C4	H9	108.646
H8	C4	H10	108.646	H9	C4	H10	108.325

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

using model chemistry: MP2/CEP-121G*

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

using model chemistry: MP2/CEP-121G*

States and conformations

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