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	hartrees
Energy at 0K	-155.025620
Energy at 298.15K	-155.030779
HF Energy	-155.025620
Nuclear repulsion energy	102.886398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3365	56.47
2	A'	3166	3029	21.71
3	A'	3088	2954	20.33
4	A'	3078	2944	11.19
5	A'	2264	2166	1.92
6	A'	1567	1499	5.98
7	A'	1534	1468	5.59
8	A'	1461	1398	5.91
9	A'	1376	1316	5.10
10	A'	1122	1074	8.58
11	A'	1024	980	0.51
12	A'	855	818	0.01
13	A'	748	716	48.39
14	A'	545	521	11.48
15	A'	210	200	2.00
16	A"	3175	3038	18.93
17	A"	3114	2979	4.22
18	A"	1561	1494	8.67
19	A"	1338	1280	0.54
20	A"	1147	1098	0.65
21	A"	811	776	5.62
22	A"	742	710	50.49
23	A"	383	366	10.67
24	A"	222	212	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.640	-1.861	0.000
C2	0.000	-0.841	0.000
C3	0.756	0.409	0.000
C4	-0.179	1.637	0.000
H5	-1.204	-2.758	0.000
H6	1.404	0.440	0.882
H7	1.404	0.440	-0.882
H8	0.406	2.559	0.000
H9	-0.816	1.625	-0.886
H10	-0.816	1.625	0.886

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2041	2.6646	3.5281	1.0602	3.2013	3.2013	4.5423	3.6005	3.6005
C2	1.2041		1.4606	2.4841	2.2643	2.0952	2.0952	3.4242	2.7437	2.7437
C3	2.6646	1.4606		1.5429	3.7247	1.0955	1.0955	2.1781	2.1752	2.1752
C4	3.5281	2.4841	1.5429		4.5133	2.1723	2.1723	1.0924	1.0913	1.0913
H5	1.0602	2.2643	3.7247	4.5133		4.2201	4.2201	5.5561	4.4882	4.4882
H6	3.2013	2.0952	1.0955	2.1723	4.2201		1.7643	2.5033	3.0758	2.5168
H7	3.2013	2.0952	1.0955	2.1723	4.2201	1.7643		2.5033	2.5168	3.0758
H8	4.5423	3.4242	2.1781	1.0924	5.5561	2.5033	2.5033		1.7759	1.7759
H9	3.6005	2.7437	2.1752	1.0913	4.4882	3.0758	2.5168	1.7759		1.7720
H10	3.6005	2.7437	2.1752	1.0913	4.4882	2.5168	3.0758	1.7759	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.065	C2	C1	H5	179.915
C2	C3	C4	111.571	C2	C3	H6	109.276
C2	C3	H7	109.276	C3	C4	H8	110.309
C3	C4	H9	110.148	C3	C4	H10	110.148
C4	C3	H6	109.675	C4	C3	H7	109.675
H6	C3	H7	107.267	H8	C4	H9	108.822
H8	C4	H10	108.822	H9	C4	H10	108.548

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

using model chemistry: B1B95/3-21G

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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Number	Element	Mulliken
1	C	-0.394
2	C	0.118
3	C	-0.560
4	C	-0.590
5	H	0.264
6	H	0.252
7	H	0.252
8	H	0.210
9	H	0.224
10	H	0.224

	x	y	z
x	4.710	1.641	0.000
y	1.641	7.136	0.000
z	0.000	0.000	3.628

<r²>	93.076
(<r²>)^1/2	9.648

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

using model chemistry: B1B95/3-21G

States and conformations

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