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	hartrees
Energy at 0K	-155.541052
Energy at 298.15K	-155.545737
HF Energy	-154.913119
Nuclear repulsion energy	101.508434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3444	3367
2	A'	3109	3040
3	A'	3030	2962
4	A'	3027	2959
5	A'	2136	2088
6	A'	1482	1450
7	A'	1458	1426
8	A'	1391	1360
9	A'	1329	1299
10	A'	1079	1055
11	A'	1025	1002
12	A'	838	819
13	A'	562	549
14	A'	467	457
15	A'	167	163
16	A"	3115	3045
17	A"	3070	3002
18	A"	1476	1444
19	A"	1271	1243
20	A"	1093	1068
21	A"	773	755
22	A"	544	532
23	A"	301	294
24	A"	201	196

Atom	x (Å)	y (Å)	z (Å)
C1	-0.669	-1.887	0.000
C2	0.000	-0.852	0.000
C3	0.764	0.421	0.000
C4	-0.164	1.656	0.000
H5	-1.238	-2.802	0.000
H6	1.422	0.440	0.889
H7	1.422	0.440	-0.889
H8	0.436	2.584	0.000
H9	-0.812	1.655	-0.895
H10	-0.812	1.655	0.895

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2324	2.7166	3.5789	1.0771	3.2527	3.2527	4.6056	3.6562	3.6562
C2	1.2324		1.4845	2.5135	2.3095	2.1172	2.1172	3.4636	2.7831	2.7831
C3	2.7166	1.4845		1.5453	3.7937	1.1061	1.1061	2.1881	2.1926	2.1926
C4	3.5789	2.5135	1.5453		4.5853	2.1873	2.1873	1.1050	1.1043	1.1043
H5	1.0771	2.3095	3.7937	4.5853		4.2868	4.2868	5.6398	4.5657	4.5657
H6	3.2527	2.1172	1.1061	2.1873	4.2868		1.7780	2.5216	3.1058	2.5426
H7	3.2527	2.1172	1.1061	2.1873	4.2868	1.7780		2.5216	2.5426	3.1058
H8	4.6056	3.4636	2.1881	1.1050	5.6398	2.5216	2.5216		1.7942	1.7942
H9	3.6562	2.7831	2.1926	1.1043	4.5657	3.1058	2.5426	1.7942		1.7892
H10	3.6562	2.7831	2.1926	1.1043	4.5657	2.5426	3.1058	1.7942	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.089	C2	C1	H5	178.991
C2	C3	C4	112.102	C2	C3	H6	108.746
C2	C3	H7	108.746	C3	C4	H8	110.194
C3	C4	H9	110.581	C3	C4	H10	110.581
C4	C3	H6	110.063	C4	C3	H7	110.063
H6	C3	H7	106.972	H8	C4	H9	108.605
H8	C4	H10	108.605	H9	C4	H10	108.208

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

using model chemistry: QCISD(T)/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: QCISD(T)/aug-cc-pVDZ

States and conformations

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