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	hartrees
Energy at 0K	-156.028068
Energy at 298.15K	-156.033095
HF Energy	-156.028068
Nuclear repulsion energy	102.867303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3352	67.42
2	A'	3108	2994	29.88
3	A'	3041	2930	28.46
4	A'	3025	2915	17.33
5	A'	2225	2143	7.39
6	A'	1509	1454	4.52
7	A'	1483	1428	3.95
8	A'	1418	1366	1.82
9	A'	1355	1305	8.61
10	A'	1092	1052	3.27
11	A'	1019	982	0.35
12	A'	847	816	0.06
13	A'	670	646	50.00
14	A'	523	504	9.38
15	A'	204	196	1.63
16	A"	3115	3001	26.73
17	A"	3050	2939	6.30
18	A"	1500	1445	7.44
19	A"	1293	1245
20	A"	1112	1072	0.76
21	A"	793	764	0.89
22	A"	661	637	54.17
23	A"	363	350	8.14
24	A"	222	214	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.331	-1.461	0.000
C2	0.739	-0.416	0.000
C3	0.000	0.843	0.000
C4	-1.525	0.652	0.000
H5	1.859	-2.383	0.000
H6	0.299	1.429	0.875
H7	0.299	1.429	-0.875
H8	-2.027	1.621	0.000
H9	-1.848	0.098	-0.883
H10	-1.848	0.098	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2015	2.6607	3.5525	1.0620	3.1908	3.1908	4.5581	3.6486	3.6486
C2	1.2015		1.4593	2.5026	2.2635	2.0883	2.0883	3.4348	2.7804	2.7804
C3	2.6607	1.4593		1.5369	3.7227	1.0945	1.0945	2.1715	2.1788	2.1788
C4	3.5525	2.5026	1.5369		4.5449	2.1666	2.1666	1.0916	1.0907	1.0907
H5	1.0620	2.2635	3.7227	4.5449		4.2102	4.2102	5.5794	4.5462	4.5462
H6	3.1908	2.0883	1.0945	2.1666	4.2102		1.7501	2.4924	3.0766	2.5251
H7	3.1908	2.0883	1.0945	2.1666	4.2102	1.7501		2.4924	2.5251	3.0766
H8	4.5581	3.4348	2.1715	1.0916	5.5794	2.4924	2.4924		1.7694	1.7694
H9	3.6486	2.7804	2.1788	1.0907	4.5462	3.0766	2.5251	1.7694		1.7652
H10	3.6486	2.7804	2.1788	1.0907	4.5462	2.5251	3.0766	1.7694	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.143	C2	C1	H5	179.761
C2	C3	C4	113.260	C2	C3	H6	108.878
C2	C3	H7	108.878	C3	C4	H8	110.255
C3	C4	H9	110.888	C3	C4	H10	110.888
C4	C3	H6	109.704	C4	C3	H7	109.704
H6	C3	H7	106.167	H8	C4	H9	108.344
H8	C4	H10	108.344	H9	C4	H10	108.029

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.110
2	C	-0.070
3	C	-0.299
4	C	-0.341
5	H	0.168
6	H	0.141
7	H	0.141
8	H	0.127
9	H	0.122
10	H	0.122

	x	y	z	Total
	-0.492	0.663	0.000	0.826
CHELPG
AIM
ESP

	x	y	z
x	6.763	-1.878	0.000
y	-1.878	7.929	0.000
z	0.000	0.000	4.984

<r²>	94.111
(<r²>)^1/2	9.701

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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