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	hartrees
Energy at 0K	-155.638786
Energy at 298.15K	-155.643837
HF Energy	-154.956170
Nuclear repulsion energy	102.936250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3266	55.05
2	A'	3150	2942	25.99
3	A'	3077	2873	14.83
4	A'	3071	2868	22.28
5	A'	2235	2087	2.09
6	A'	1528	1426	3.28
7	A'	1504	1404	2.72
8	A'	1433	1338	1.62
9	A'	1377	1286	8.31
10	A'	1110	1036	2.93
11	A'	1047	978	0.48
12	A'	859	802	0.08
13	A'	667	623	42.77
14	A'	521	487	6.55
15	A'	202	188	1.26
16	A"	3156	2947	24.23
17	A"	3112	2906	3.85
18	A"	1519	1418	5.87
19	A"	1312	1225	0.02
20	A"	1129	1054	0.94
21	A"	797	744	0.57
22	A"	664	620	43.90
23	A"	361	337	6.31
24	A"	226	211	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.872	0.000
C2	0.000	-0.845	0.000
C3	0.744	0.420	0.000
C4	-0.180	1.640	0.000
H5	-1.176	-2.780	0.000
H6	1.395	0.444	0.875
H7	1.395	0.444	-0.875
H8	0.404	2.559	0.000
H9	-0.820	1.638	-0.881
H10	-0.820	1.638	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2031	2.6703	3.5403	1.0610	3.1964	3.1964	4.5497	3.6238	3.6238
C2	1.2031		1.4673	2.4916	2.2641	2.0912	2.0912	3.4282	2.7591	2.7591
C3	2.6703	1.4673		1.5312	3.7313	1.0908	1.0908	2.1666	2.1695	2.1695
C4	3.5403	2.4916	1.5312		4.5305	2.1628	2.1628	1.0894	1.0888	1.0888
H5	1.0610	2.2641	3.7313	4.5305		4.2152	4.2152	5.5680	4.5186	4.5186
H6	3.1964	2.0912	1.0908	2.1628	4.2152		1.7504	2.4943	3.0683	2.5159
H7	3.1964	2.0912	1.0908	2.1628	4.2152	1.7504		2.4943	2.5159	3.0683
H8	4.5497	3.4282	2.1666	1.0894	5.5680	2.4943	2.4943		1.7675	1.7675
H9	3.6238	2.7591	2.1695	1.0888	4.5186	3.0683	2.5159	1.7675		1.7624
H10	3.6238	2.7591	2.1695	1.0888	4.5186	2.5159	3.0683	1.7675	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.081	C2	C1	H5	179.779
C2	C3	C4	112.379	C2	C3	H6	108.778
C2	C3	H7	108.778	C3	C4	H8	110.401
C3	C4	H9	110.666	C3	C4	H10	110.666
C4	C3	H6	110.014	C4	C3	H7	110.014
H6	C3	H7	106.705	H8	C4	H9	108.481
H8	C4	H10	108.481	H9	C4	H10	108.067

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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ

States and conformations

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