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	hartrees
Energy at 0K	-155.527161
Energy at 298.15K	-155.532001
HF Energy	-154.914701
Nuclear repulsion energy	101.836530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3476	50.26
2	A'	3133	3133	31.11
3	A'	3057	3057	17.21
4	A'	3052	3052	26.82
5	A'	2192	2192	2.93
6	A'	1498	1498	2.46
7	A'	1476	1476	2.48
8	A'	1410	1410	1.22
9	A'	1349	1349	10.33
10	A'	1094	1094	2.52
11	A'	1041	1041	0.55
12	A'	850	850	0.23
13	A'	608	608	48.78
14	A'	489	489	2.09
15	A'	181	181	1.13
16	A"	3138	3138	28.69
17	A"	3097	3097	4.43
18	A"	1491	1491	5.39
19	A"	1286	1286	0.09
20	A"	1106	1106	1.22
21	A"	783	783	0.13
22	A"	591	591	48.71
23	A"	319	319	2.75
24	A"	212	212	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.640	-1.893	0.000
C2	0.000	-0.849	0.000
C3	0.753	0.426	0.000
C4	-0.178	1.654	0.000
H5	-1.197	-2.811	0.000
H6	1.409	0.449	0.886
H7	1.409	0.449	-0.886
H8	0.416	2.582	0.000
H9	-0.824	1.652	-0.892
H10	-0.824	1.652	0.892

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2243	2.7048	3.5766	1.0742	3.2356	3.2356	4.5979	3.6600	3.6600
C2	1.2243		1.4806	2.5090	2.2985	2.1111	2.1111	3.4562	2.7802	2.7802
C3	2.7048	1.4806		1.5406	3.7790	1.1032	1.1032	2.1822	2.1875	2.1875
C4	3.5766	2.5090	1.5406		4.5799	2.1805	2.1805	1.1022	1.1016	1.1016
H5	1.0742	2.2985	3.7790	4.5799		4.2671	4.2671	5.6295	4.5668	4.5668
H6	3.2356	2.1111	1.1032	2.1805	4.2671		1.7728	2.5138	3.0977	2.5362
H7	3.2356	2.1111	1.1032	2.1805	4.2671	1.7728		2.5138	2.5362	3.0977
H8	4.5979	3.4562	2.1822	1.1022	5.6295	2.5138	2.5138		1.7888	1.7888
H9	3.6600	2.7802	2.1875	1.1016	4.5668	3.0977	2.5362	1.7888		1.7846
H10	3.6600	2.7802	2.1875	1.1016	4.5668	2.5362	3.0977	1.7888	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.064	C2	C1	H5	179.744
C2	C3	C4	112.280	C2	C3	H6	108.709
C2	C3	H7	108.709	C3	C4	H8	110.216
C3	C4	H9	110.667	C3	C4	H10	110.667
C4	C3	H6	110.024	C4	C3	H7	110.024
H6	C3	H7	106.935	H8	C4	H9	108.516
H8	C4	H10	108.516	H9	C4	H10	108.186

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

using model chemistry: CCSD=FULL/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=FULL/aug-cc-pVDZ

States and conformations

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