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	hartrees
Energy at 0K	-155.539975
Energy at 298.15K	-155.544884
HF Energy	-154.917313
Nuclear repulsion energy	102.878088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3347	63.42
2	A'	3210	3032	16.07
3	A'	3114	2942	16.94
4	A'	3108	2936	11.54
5	A'	2166	2046	0.21
6	A'	1535	1450	2.76
7	A'	1505	1422	2.48
8	A'	1429	1350	1.46
9	A'	1361	1285	8.91
10	A'	1106	1045	3.54
11	A'	1050	991	0.40
12	A'	866	818	0.00
13	A'	601	567	44.43
14	A'	506	478	1.11
15	A'	193	182	0.62
16	A"	3218	3039	13.16
17	A"	3156	2981	4.06
18	A"	1526	1441	5.38
19	A"	1305	1232	0.02
20	A"	1119	1057	0.80
21	A"	794	750	0.97
22	A"	586	554	44.89
23	A"	344	325	1.66
24	A"	225	212	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.663	-1.857	0.000
C2	0.000	-0.839	0.000
C3	0.757	0.407	0.000
C4	-0.162	1.634	0.000
H5	-1.230	-2.754	0.000
H6	1.411	0.433	0.876
H7	1.411	0.433	-0.876
H8	0.425	2.553	0.000
H9	-0.803	1.632	-0.882
H10	-0.803	1.632	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2149	2.6732	3.5265	1.0609	3.2116	3.2116	4.5422	3.6016	3.6016
C2	1.2149		1.4586	2.4783	2.2758	2.0920	2.0920	3.4186	2.7440	2.7440
C3	2.6732	1.4586		1.5329	3.7341	1.0934	1.0934	2.1711	2.1706	2.1706
C4	3.5265	2.4783	1.5329		4.5157	2.1646	2.1646	1.0908	1.0900	1.0900
H5	1.0609	2.2758	3.7341	4.5157		4.2307	4.2307	5.5590	4.4942	4.4942
H6	3.2116	2.0920	1.0934	2.1646	4.2307		1.7520	2.4969	3.0708	2.5177
H7	3.2116	2.0920	1.0934	2.1646	4.2307	1.7520		2.4969	2.5177	3.0708
H8	4.5422	3.4186	2.1711	1.0908	5.5590	2.4969	2.4969		1.7701	1.7701
H9	3.6016	2.7440	2.1706	1.0900	4.4942	3.0708	2.5177	1.7701		1.7644
H10	3.6016	2.7440	2.1706	1.0900	4.4942	2.5177	3.0708	1.7701	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.180	C2	C1	H5	179.185
C2	C3	C4	111.853	C2	C3	H6	109.290
C2	C3	H7	109.290	C3	C4	H8	110.548
C3	C4	H9	110.557	C3	C4	H10	110.557
C4	C3	H6	109.886	C4	C3	H7	109.886
H6	C3	H7	106.487	H8	C4	H9	108.518
H8	C4	H10	108.518	H9	C4	H10	108.066

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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