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	hartrees
Energy at 0K	-155.540596
Energy at 298.15K	-155.545282
HF Energy	-154.913179
Nuclear repulsion energy	101.510287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3444	3315
2	A'	3111	2994
3	A'	3031	2917
4	A'	3028	2915
5	A'	2138	2058
6	A'	1482	1427
7	A'	1458	1404
8	A'	1391	1339
9	A'	1329	1279
10	A'	1079	1039
11	A'	1026	987
12	A'	838	806
13	A'	563	542
14	A'	468	450
15	A'	167	161
16	A"	3116	3000
17	A"	3071	2956
18	A"	1477	1421
19	A"	1271	1224
20	A"	1093	1052
21	A"	772	743
22	A"	545	525
23	A"	301	290
24	A"	199	192

Atom	x (Å)	y (Å)	z (Å)
C1	-0.667	-1.888	0.000
C2	0.000	-0.852	0.000
C3	0.763	0.421	0.000
C4	-0.165	1.657	0.000
H5	-1.235	-2.803	0.000
H6	1.421	0.442	0.889
H7	1.421	0.442	-0.889
H8	0.434	2.585	0.000
H9	-0.812	1.656	-0.895
H10	-0.812	1.656	0.895

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2322	2.7163	3.5803	1.0771	3.2522	3.2522	4.6067	3.6587	3.6587
C2	1.2322		1.4845	2.5143	2.3092	2.1172	2.1172	3.4644	2.7844	2.7844
C3	2.7163	1.4845		1.5451	3.7935	1.1060	1.1060	2.1884	2.1925	2.1925
C4	3.5803	2.5143	1.5451		4.5864	2.1866	2.1866	1.1049	1.1041	1.1041
H5	1.0771	2.3092	3.7935	4.5864		4.2865	4.2865	5.6408	4.5680	4.5680
H6	3.2522	2.1172	1.1060	2.1866	4.2865		1.7776	2.5212	3.1052	2.5421
H7	3.2522	2.1172	1.1060	2.1866	4.2865	1.7776		2.5212	2.5421	3.1052
H8	4.6067	3.4644	2.1884	1.1049	5.6408	2.5212	2.5212		1.7934	1.7934
H9	3.6587	2.7844	2.1925	1.1041	4.5680	3.1052	2.5421	1.7934		1.7891
H10	3.6587	2.7844	2.1925	1.1041	4.5680	2.5421	3.1052	1.7934	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.159	C2	C1	H5	179.093
C2	C3	C4	112.161	C2	C3	H6	108.751
C2	C3	H7	108.751	C3	C4	H8	110.235
C3	C4	H9	110.599	C3	C4	H10	110.599
C4	C3	H6	110.032	C4	C3	H7	110.032
H6	C3	H7	106.962	H8	C4	H9	108.554
H8	C4	H10	108.554	H9	C4	H10	108.231

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

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

States and conformations

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