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	hartrees
Energy at 0K	-155.760653
Energy at 298.15K	-155.765385
HF Energy	-155.760653
Nuclear repulsion energy	101.982624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3398	63.50
2	A'	3066	3047	23.93
3	A'	2982	2964	27.91
4	A'	2963	2945	18.25
5	A'	2155	2142	11.61
6	A'	1427	1418	3.54
7	A'	1396	1388	3.69
8	A'	1337	1329	2.06
9	A'	1278	1270	8.81
10	A'	1046	1039	2.67
11	A'	1013	1007	0.22
12	A'	836	831	0.10
13	A'	582	578	51.67
14	A'	485	482	2.14
15	A'	182	181	1.21
16	A"	3071	3052	20.75
17	A"	2998	2979	5.12
18	A"	1418	1409	7.14
19	A"	1225	1217	0.01
20	A"	1048	1042	1.23
21	A"	751	747	0.64
22	A"	557	554	53.15
23	A"	319	317	3.48
24	A"	205	203	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.655	-1.882	0.000
C2	0.000	-0.848	0.000
C3	0.745	0.411	0.000
C4	-0.163	1.656	0.000
H5	-1.216	-2.801	0.000
H6	1.412	0.433	0.886
H7	1.412	0.433	-0.886
H8	0.450	2.576	0.000
H9	-0.812	1.668	-0.894
H10	-0.812	1.668	0.894

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2240	2.6871	3.5717	1.0764	3.2276	3.2276	4.5924	3.6642	3.6642
C2	1.2240		1.4634	2.5088	2.3002	2.1025	2.1025	3.4529	2.7907	2.7907
C3	2.6871	1.4634		1.5407	3.7634	1.1091	1.1091	2.1842	2.1919	2.1919
C4	3.5717	2.5088	1.5407		4.5789	2.1818	2.1818	1.1055	1.1047	1.1047
H5	1.0764	2.3002	3.7634	4.5789		4.2601	4.2601	5.6283	4.5749	4.5749
H6	3.2276	2.1025	1.1091	2.1818	4.2601		1.7724	2.5099	3.1048	2.5440
H7	3.2276	2.1025	1.1091	2.1818	4.2601	1.7724		2.5099	2.5440	3.1048
H8	4.5924	3.4529	2.1842	1.1055	5.6283	2.5099	2.5099		1.7932	1.7932
H9	3.6642	2.7907	2.1919	1.1047	4.5749	3.1048	2.5440	1.7932		1.7875
H10	3.6642	2.7907	2.1919	1.1047	4.5749	2.5440	3.1048	1.7932	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.293	C2	C1	H5	179.081
C2	C3	C4	113.234	C2	C3	H6	108.856
C2	C3	H7	108.856	C3	C4	H8	110.181
C3	C4	H9	110.829	C3	C4	H10	110.829
C4	C3	H6	109.781	C4	C3	H7	109.781
H6	C3	H7	106.077	H8	C4	H9	108.457
H8	C4	H10	108.457	H9	C4	H10	108.005

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	1.164
2	C	-0.572
3	C	0.499
4	C	0.569
5	H	-0.747
6	H	-0.181
7	H	-0.181
8	H	-0.198
9	H	-0.177
10	H	-0.177

	x	y	z	Total
	0.373	0.808	0.000	0.890
CHELPG
AIM
ESP

	x	y	z
x	7.195	1.349	0.000
y	1.349	9.869	0.000
z	0.000	0.000	6.099

<r²>	95.292
(<r²>)^1/2	9.762

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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