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	hartrees
Energy at 0K	-155.445343
Energy at 298.15K	-155.450158
HF Energy	-154.897035
Nuclear repulsion energy	102.391360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3300	42.12
2	A'	3156	2980	29.56
3	A'	3079	2907	22.70
4	A'	3070	2899	19.29
5	A'	2235	2110	0.17
6	A'	1555	1469	3.58
7	A'	1537	1451	1.97
8	A'	1466	1384	1.75
9	A'	1396	1318	9.32
10	A'	1123	1060	3.60
11	A'	1058	999	0.75
12	A'	865	817	0.21
13	A'	572	540	49.83
14	A'	489	462	2.18
15	A'	186	176	0.27
16	A"	3164	2987	27.74
17	A"	3107	2934	9.45
18	A"	1546	1460	5.33
19	A"	1322	1248	0.04
20	A"	1139	1076	0.59
21	A"	807	762	0.75
22	A"	551	520	52.52
23	A"	336	317	0.36
24	A"	217	205	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-1.885	0.000
C2	0.000	-0.847	0.000
C3	0.745	0.423	0.000
C4	-0.181	1.648	0.000
H5	-1.177	-2.801	0.000
H6	1.402	0.452	0.880
H7	1.402	0.452	-0.880
H8	0.409	2.572	0.000
H9	-0.824	1.647	-0.887
H10	-0.824	1.647	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2129	2.6857	3.5608	1.0686	3.2176	3.2176	4.5760	3.6466	3.6466
C2	1.2129		1.4728	2.5014	2.2815	2.1038	2.1038	3.4436	2.7722	2.7722
C3	2.6857	1.4728		1.5346	3.7543	1.0983	1.0983	2.1746	2.1779	2.1779
C4	3.5608	2.5014	1.5346		4.5593	2.1699	2.1699	1.0965	1.0955	1.0955
H5	1.0686	2.2815	3.7543	4.5593		4.2437	4.2437	5.6027	4.5494	4.5494
H6	3.2176	2.1038	1.0983	2.1699	4.2437		1.7593	2.5010	3.0825	2.5261
H7	3.2176	2.1038	1.0983	2.1699	4.2437	1.7593		2.5010	2.5261	3.0825
H8	4.5760	3.4436	2.1746	1.0965	5.6027	2.5010	2.5010		1.7783	1.7783
H9	3.6466	2.7722	2.1779	1.0955	4.5494	3.0825	2.5261	1.7783		1.7739
H10	3.6466	2.7722	2.1779	1.0955	4.5494	2.5261	3.0825	1.7783	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.191	C2	C1	H5	179.779
C2	C3	C4	112.541	C2	C3	H6	108.944
C2	C3	H7	108.944	C3	C4	H8	110.374
C3	C4	H9	110.689	C3	C4	H10	110.689
C4	C3	H6	109.893	C4	C3	H7	109.893
H6	C3	H7	106.434	H8	C4	H9	108.443
H8	C4	H10	108.443	H9	C4	H10	108.121

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

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

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