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	hartrees
Energy at 0K	-155.540744
Energy at 298.15K	-155.545416
HF Energy	-154.912629
Nuclear repulsion energy	101.503415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3481	3400
2	A'	3149	3076
3	A'	3067	2996
4	A'	3052	2982
5	A'	2153	2104
6	A'	1549	1513
7	A'	1528	1493
8	A'	1455	1421
9	A'	1382	1350
10	A'	1114	1089
11	A'	1049	1025
12	A'	859	839
13	A'	539	526
14	A'	439	429
15	A'	165	161
16	A"	3158	3085
17	A"	3092	3020
18	A"	1541	1505
19	A"	1313	1283
20	A"	1131	1105
21	A"	801	782
22	A"	499	487
23	A"	309	302
24	A"	198	194

Atom	x (Å)	y (Å)	z (Å)
C1	-0.672	-1.887	0.000
C2	0.000	-0.850	0.000
C3	0.765	0.420	0.000
C4	-0.163	1.655	0.000
H5	-1.242	-2.801	0.000
H6	1.423	0.440	0.889
H7	1.423	0.440	-0.889
H8	0.437	2.583	0.000
H9	-0.810	1.654	-0.894
H10	-0.810	1.654	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2359	2.7178	3.5791	1.0767	3.2546	3.2546	4.6059	3.6554	3.6554
C2	1.2359		1.4822	2.5106	2.3125	2.1161	2.1161	3.4607	2.7797	2.7797
C3	2.7178	1.4822		1.5449	3.7945	1.1061	1.1061	2.1880	2.1916	2.1916
C4	3.5791	2.5106	1.5449		4.5849	2.1867	2.1867	1.1046	1.1039	1.1039
H5	1.0767	2.3125	3.7945	4.5849		4.2885	4.2885	5.6395	4.5643	4.5643
H6	3.2546	2.1161	1.1061	2.1867	4.2885		1.7775	2.5211	3.1047	2.5417
H7	3.2546	2.1161	1.1061	2.1867	4.2885	1.7775		2.5211	2.5417	3.1047
H8	4.6059	3.4607	2.1880	1.1046	5.6395	2.5211	2.5211		1.7936	1.7936
H9	3.6554	2.7797	2.1916	1.1039	4.5643	3.1047	2.5417	1.7936		1.7885
H10	3.6554	2.7797	2.1916	1.1039	4.5643	2.5417	3.1047	1.7936	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.135	C2	C1	H5	179.050
C2	C3	C4	112.050	C2	C3	H6	108.811
C2	C3	H7	108.811	C3	C4	H8	110.234
C3	C4	H9	110.556	C3	C4	H10	110.556
C4	C3	H6	110.044	C4	C3	H7	110.044
H6	C3	H7	106.933	H8	C4	H9	108.608
H8	C4	H10	108.608	H9	C4	H10	108.212

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

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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