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	hartrees
Energy at 0K	-155.512408
Energy at 298.15K	-155.517259
HF Energy	-154.914726
Nuclear repulsion energy	101.811619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3350	50.68
2	A'	3137	3025	29.87
3	A'	3058	2949	17.31
4	A'	3053	2945	25.68
5	A'	2202	2124	2.75
6	A'	1498	1445	2.54
7	A'	1476	1423	2.48
8	A'	1410	1360	1.29
9	A'	1351	1303	9.95
10	A'	1095	1056	2.63
11	A'	1041	1004	0.54
12	A'	851	821	0.20
13	A'	608	587	48.75
14	A'	491	474	2.29
15	A'	182	175	1.17
16	A"	3141	3030	27.54
17	A"	3098	2988	4.55
18	A"	1490	1437	5.49
19	A"	1287	1241	0.09
20	A"	1108	1069	1.24
21	A"	784	756	0.14
22	A"	593	572	48.55
23	A"	323	312	3.11
24	A"	214	206	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.651	-1.887	0.000
C2	0.000	-0.851	0.000
C3	0.757	0.423	0.000
C4	-0.172	1.653	0.000
H5	-1.214	-2.803	0.000
H6	1.414	0.445	0.887
H7	1.414	0.445	-0.887
H8	0.423	2.581	0.000
H9	-0.819	1.652	-0.893
H10	-0.819	1.652	0.893

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2232	2.7048	3.5726	1.0750	3.2383	3.2383	4.5958	3.6539	3.6539
C2	1.2232		1.4818	2.5105	2.2983	2.1130	2.1130	3.4587	2.7811	2.7811
C3	2.7048	1.4818		1.5418	3.7798	1.1039	1.1039	2.1843	2.1887	2.1887
C4	3.5726	2.5105	1.5418		4.5761	2.1822	2.1822	1.1028	1.1023	1.1023
H5	1.0750	2.2983	3.7798	4.5761		4.2707	4.2707	5.6275	4.5604	4.5604
H6	3.2383	2.1130	1.1039	2.1822	4.2707		1.7734	2.5163	3.0997	2.5381
H7	3.2383	2.1130	1.1039	2.1822	4.2707	1.7734		2.5163	2.5381	3.0997
H8	4.5958	3.4587	2.1843	1.1028	5.6275	2.5163	2.5163		1.7899	1.7899
H9	3.6539	2.7811	2.1887	1.1023	4.5604	3.0997	2.5381	1.7899		1.7854
H10	3.6539	2.7811	2.1887	1.1023	4.5604	2.5381	3.0997	1.7899	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.568	C2	C1	H5	179.484
C2	C3	C4	112.247	C2	C3	H6	108.737
C2	C3	H7	108.737	C3	C4	H8	110.259
C3	C4	H9	110.642	C3	C4	H10	110.642
C4	C3	H6	110.036	C4	C3	H7	110.036
H6	C3	H7	106.889	H8	C4	H9	108.527
H8	C4	H10	108.527	H9	C4	H10	108.171

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

using model chemistry: CCD/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: CCD/aug-cc-pVDZ

States and conformations

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