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	hartrees
Energy at 0K	-154.877199
Energy at 298.15K	-154.882288
HF Energy	-154.751205
Nuclear repulsion energy	102.310838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3341	49.52
2	A'	3155	3004	25.07
3	A'	3086	2938	20.67
4	A'	3076	2929	13.25
5	A'	2204	2098	0.35
6	A'	1590	1514	4.34
7	A'	1561	1486	3.77
8	A'	1482	1411	3.06
9	A'	1395	1328	5.88
10	A'	1134	1080	6.95
11	A'	1004	956	0.77
12	A'	839	798	0.21
13	A'	697	664	48.59
14	A'	532	506	7.81
15	A'	203	193	1.65
16	A"	3167	3015	23.03
17	A"	3108	2959	6.00
18	A"	1584	1508	6.41
19	A"	1354	1289	0.31
20	A"	1165	1109	0.56
21	A"	821	782	2.88
22	A"	694	661	50.86
23	A"	366	349	7.13
24	A"	225	214	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.636	-1.880	0.000
C2	0.000	-0.848	0.000
C3	0.756	0.415	0.000
C4	-0.183	1.651	0.000
H5	-1.194	-2.781	0.000
H6	1.405	0.449	0.883
H7	1.405	0.449	-0.883
H8	0.406	2.572	0.000
H9	-0.820	1.640	-0.887
H10	-0.820	1.640	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2122	2.6841	3.5595	1.0606	3.2197	3.2197	4.5721	3.6342	3.6342
C2	1.2122		1.4720	2.5055	2.2728	2.1056	2.1056	3.4440	2.7656	2.7656
C3	2.6841	1.4720		1.5525	3.7447	1.0958	1.0958	2.1855	2.1845	2.1845
C4	3.5595	2.5055	1.5525		4.5462	2.1787	2.1787	1.0934	1.0920	1.0920
H5	1.0606	2.2728	3.7447	4.5462		4.2390	4.2390	5.5876	4.5249	4.5249
H6	3.2197	2.1056	1.0958	2.1787	4.2390		1.7652	2.5073	3.0824	2.5238
H7	3.2197	2.1056	1.0958	2.1787	4.2390	1.7652		2.5073	2.5238	3.0824
H8	4.5721	3.4440	2.1855	1.0934	5.5876	2.5073	2.5073		1.7772	1.7772
H9	3.6342	2.7656	2.1845	1.0920	4.5249	3.0824	2.5238	1.7772		1.7739
H10	3.6342	2.7656	2.1845	1.0920	4.5249	2.5238	3.0824	1.7772	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.253	C2	C1	H5	179.903
C2	C3	C4	111.843	C2	C3	H6	109.298
C2	C3	H7	109.298	C3	C4	H8	110.167
C3	C4	H9	110.176	C3	C4	H10	110.176
C4	C3	H6	109.494	C4	C3	H7	109.494
H6	C3	H7	107.305	H8	C4	H9	108.825
H8	C4	H10	108.825	H9	C4	H10	108.631

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

using model chemistry: B2PLYP=FULL/3-21G

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: B2PLYP=FULL/3-21G

States and conformations

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