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	hartrees
Energy at 0K	-155.238610
Energy at 298.15K	-155.243349
HF Energy	-154.837851
Nuclear repulsion energy	101.364295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3305	31.61
2	A'	3102	2977	36.68
3	A'	3026	2904	24.56
4	A'	3010	2888	24.35
5	A'	2182	2093	0.03
6	A'	1559	1496	4.57
7	A'	1544	1482	2.22
8	A'	1473	1413	1.96
9	A'	1400	1343	5.64
10	A'	1121	1075	4.74
11	A'	1036	994	1.07
12	A'	840	806	0.51
13	A'	591	567	59.88
14	A'	479	460	0.57
15	A'	164	157	0.52
16	A"	3109	2983	35.44
17	A"	3040	2917	14.60
18	A"	1549	1487	5.37
19	A"	1321	1268	0.04
20	A"	1147	1100	0.65
21	A"	813	780	0.76
22	A"	575	551	61.39
23	A"	313	300	0.65
24	A"	186	179	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.659	-1.897	0.000
C2	0.000	-0.863	0.000
C3	0.757	0.419	0.000
C4	-0.168	1.669	0.000
H5	-1.220	-2.811	0.000
H6	1.418	0.452	0.885
H7	1.418	0.452	-0.885
H8	0.436	2.591	0.000
H9	-0.814	1.673	-0.892
H10	-0.814	1.673	0.892

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2258	2.7143	3.5990	1.0727	3.2579	3.2579	4.6190	3.6833	3.6833
C2	1.2258		1.4889	2.5374	2.2984	2.1269	2.1269	3.4811	2.8095	2.8095
C3	2.7143	1.4889		1.5548	3.7870	1.1050	1.1050	2.1952	2.1993	2.1993
C4	3.5990	2.5374	1.5548		4.6013	2.1863	2.1863	1.1023	1.1015	1.1015
H5	1.0727	2.2984	3.7870	4.6013		4.2884	4.2884	5.6496	4.5902	4.5902
H6	3.2579	2.1269	1.1050	2.1863	4.2884		1.7691	2.5142	3.1036	2.5445
H7	3.2579	2.1269	1.1050	2.1863	4.2884	1.7691		2.5142	2.5445	3.1036
H8	4.6190	3.4811	2.1952	1.1023	5.6496	2.5142	2.5142		1.7887	1.7887
H9	3.6833	2.8095	2.1993	1.1015	4.5902	3.1036	2.5445	1.7887		1.7850
H10	3.6833	2.8095	2.1993	1.1015	4.5902	2.5445	3.1036	1.7887	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.035	C2	C1	H5	179.048
C2	C3	C4	112.935	C2	C3	H6	109.266
C2	C3	H7	109.266	C3	C4	H8	110.250
C3	C4	H9	110.624	C3	C4	H10	110.624
C4	C3	H6	109.403	C4	C3	H7	109.403
H6	C3	H7	106.356	H8	C4	H9	108.514
H8	C4	H10	108.514	H9	C4	H10	108.245

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

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

States and conformations

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