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	hartrees
Energy at 0K	-155.187773
Energy at 298.15K	-155.192779
HF Energy	-154.840208
Nuclear repulsion energy	101.987502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3310	42.67
2	A'	3172	2974	38.38
3	A'	3098	2905	24.37
4	A'	3085	2893	25.52
5	A'	2259	2118	0.36
6	A'	1592	1493	4.80
7	A'	1576	1478	2.74
8	A'	1509	1415	2.06
9	A'	1433	1344	6.64
10	A'	1150	1079	5.38
11	A'	1061	995	1.24
12	A'	862	809	0.70
13	A'	665	623	63.45
14	A'	514	482	3.31
15	A'	191	179	1.03
16	A"	3179	2981	36.52
17	A"	3116	2922	12.76
18	A"	1584	1485	5.88
19	A"	1353	1269	0.04
20	A"	1178	1104	0.67
21	A"	834	782	0.93
22	A"	654	614	65.32
23	A"	348	326	3.15
24	A"	215	202	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-1.896	0.000
C2	0.000	-0.856	0.000
C3	0.746	0.423	0.000
C4	-0.182	1.661	0.000
H5	-1.177	-2.810	0.000
H6	1.402	0.457	0.879
H7	1.402	0.457	-0.879
H8	0.413	2.580	0.000
H9	-0.824	1.663	-0.887
H10	-0.824	1.663	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2152	2.6961	3.5844	1.0657	3.2304	3.2304	4.5959	3.6729	3.6729
C2	1.2152		1.4810	2.5233	2.2809	2.1128	2.1128	3.4613	2.7950	2.7950
C3	2.6961	1.4810		1.5467	3.7618	1.0978	1.0978	2.1827	2.1882	2.1882
C4	3.5844	2.5233	1.5467		4.5799	2.1755	2.1755	1.0955	1.0947	1.0947
H5	1.0657	2.2809	3.7618	4.5799		4.2543	4.2543	5.6200	4.5738	4.5738
H6	3.2304	2.1128	1.0978	2.1755	4.2543		1.7585	2.5024	3.0872	2.5322
H7	3.2304	2.1128	1.0978	2.1755	4.2543	1.7585		2.5024	2.5322	3.0872
H8	4.5959	3.4613	2.1827	1.0955	5.6200	2.5024	2.5024		1.7770	1.7770
H9	3.6729	2.7950	2.1882	1.0947	4.5738	3.0872	2.5322	1.7770		1.7737
H10	3.6729	2.7950	2.1882	1.0947	4.5738	2.5322	3.0872	1.7770	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.065	C2	C1	H5	179.751
C2	C3	C4	112.885	C2	C3	H6	109.127
C2	C3	H7	109.127	C3	C4	H8	110.232
C3	C4	H9	110.706	C3	C4	H10	110.706
C4	C3	H6	109.532	C4	C3	H7	109.532
H6	C3	H7	106.432	H8	C4	H9	108.454
H8	C4	H10	108.454	H9	C4	H10	108.211

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

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