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	hartrees
Energy at 0K	-155.484508
Energy at 298.15K	-155.489184
HF Energy	-154.895895
Nuclear repulsion energy	102.260107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3483	3349
2	A'	3149	3028
3	A'	3067	2950
4	A'	3053	2935
5	A'	2158	2075
6	A'	1550	1490
7	A'	1529	1470
8	A'	1456	1400
9	A'	1384	1331
10	A'	1116	1073
11	A'	1051	1011
12	A'	860	827
13	A'	543	522
14	A'	452	435
15	A'	173	167
16	A"	3159	3037
17	A"	3092	2973
18	A"	1542	1483
19	A"	1315	1265
20	A"	1132	1089
21	A"	801	771
22	A"	509	489
23	A"	320	307
24	A"	207	199

Atom	x (Å)	y (Å)	z (Å)
C1	-0.634	-1.888	0.000
C2	0.000	-0.844	0.000
C3	0.746	0.422	0.000
C4	-0.177	1.648	0.000
H5	-1.189	-2.802	0.000
H6	1.405	0.451	0.880
H7	1.405	0.451	-0.880
H8	0.415	2.572	0.000
H9	-0.821	1.649	-0.888
H10	-0.821	1.649	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2211	2.6909	3.5655	1.0693	3.2252	3.2252	4.5819	3.6510	3.6510
C2	1.2211		1.4699	2.4990	2.2904	2.1037	2.1037	3.4419	2.7708	2.7708
C3	2.6909	1.4699		1.5350	3.7602	1.0998	1.0998	2.1757	2.1788	2.1788
C4	3.5655	2.4990	1.5350		4.5637	2.1708	2.1708	1.0974	1.0962	1.0962
H5	1.0693	2.2904	3.7602	4.5637		4.2524	4.2524	5.6084	4.5532	4.5532
H6	3.2252	2.1037	1.0998	2.1708	4.2524		1.7606	2.5014	3.0843	2.5274
H7	3.2252	2.1037	1.0998	2.1708	4.2524	1.7606		2.5014	2.5274	3.0843
H8	4.5819	3.4419	2.1757	1.0974	5.6084	2.5014	2.5014		1.7795	1.7795
H9	3.6510	2.7708	2.1788	1.0962	4.5532	3.0843	2.5274	1.7795		1.7752
H10	3.6510	2.7708	2.1788	1.0962	4.5532	2.5274	3.0843	1.7795	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.204	C2	C1	H5	179.968
C2	C3	C4	112.515	C2	C3	H6	109.052
C2	C3	H7	109.052	C3	C4	H8	110.377
C3	C4	H9	110.694	C3	C4	H10	110.694
C4	C3	H6	109.845	C4	C3	H7	109.845
H6	C3	H7	106.337	H8	C4	H9	108.429
H8	C4	H10	108.429	H9	C4	H10	108.135

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

using model chemistry: MP4=FULL/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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All results from a given calculation for CHCCH2CH3 (1-Butyne)

using model chemistry: MP4=FULL/6-31G*

States and conformations

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