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	hartrees
Energy at 0K	-155.799376
Energy at 298.15K	-155.804246
HF Energy	-155.799376
Nuclear repulsion energy	102.443049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3372	65.70
2	A'	3057	3022	24.57
3	A'	2982	2948	26.95
4	A'	2957	2923	16.76
5	A'	2163	2138	9.57
6	A'	1458	1442	4.82
7	A'	1426	1409	4.66
8	A'	1364	1348	2.39
9	A'	1302	1287	8.15
10	A'	1056	1044	3.23
11	A'	1009	998	0.28
12	A'	836	827	0.22
13	A'	617	610	51.37
14	A'	504	498	5.92
15	A'	193	191	1.43
16	A"	3062	3027	21.27
17	A"	2985	2951	5.64
18	A"	1448	1431	8.13
19	A"	1246	1232	0.02
20	A"	1068	1056	0.84
21	A"	764	756	1.12
22	A"	605	598	54.72
23	A"	347	343	6.27
24	A"	214	212	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.334	-1.469	0.000
C2	0.739	-0.412	0.000
C3	0.000	0.844	0.000
C4	-1.527	0.654	0.000
H5	1.864	-2.399	0.000
H6	0.301	1.437	0.881
H7	0.301	1.437	-0.881
H8	-2.033	1.630	0.000
H9	-1.852	0.096	-0.889
H10	-1.852	0.096	0.889

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2130	2.6701	3.5627	1.0701	3.2077	3.2077	4.5761	3.6592	3.6592
C2	1.2130		1.4572	2.5044	2.2831	2.0945	2.0945	3.4430	2.7861	2.7861
C3	2.6701	1.4572		1.5391	3.7402	1.1036	1.1036	2.1799	2.1865	2.1865
C4	3.5627	2.5044	1.5391		4.5627	2.1752	2.1752	1.0993	1.0986	1.0986
H5	1.0701	2.2831	3.7402	4.5627		4.2347	4.2347	5.6051	4.5631	4.5631
H6	3.2077	2.0945	1.1036	2.1752	4.2347		1.7612	2.5022	3.0930	2.5371
H7	3.2077	2.0945	1.1036	2.1752	4.2347	1.7612		2.5022	2.5371	3.0930
H8	4.5761	3.4430	2.1799	1.0993	5.6051	2.5022	2.5022		1.7821	1.7821
H9	3.6592	2.7861	2.1865	1.0986	4.5631	3.0930	2.5371	1.7821		1.7770
H10	3.6592	2.7861	2.1865	1.0986	4.5631	2.5371	3.0930	1.7821	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.898	C2	C1	H5	179.674
C2	C3	C4	113.376	C2	C3	H6	108.968
C2	C3	H7	108.968	C3	C4	H8	110.313
C3	C4	H9	110.883	C3	C4	H10	110.883
C4	C3	H6	109.693	C4	C3	H7	109.693
H6	C3	H7	105.866	H8	C4	H9	108.355
H8	C4	H10	108.355	H9	C4	H10	107.957

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

using model chemistry: PBEPBEultrafine/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	-0.182
2	C	0.044
3	C	-0.323
4	C	-0.363
5	H	0.139
6	H	0.147
7	H	0.147
8	H	0.132
9	H	0.130
10	H	0.130

	x	y	z	Total
	-0.511	0.692	0.000	0.860
CHELPG
AIM
ESP

	x	y	z
x	7.010	-1.998	0.000
y	-1.998	8.233	0.000
z	0.000	0.000	5.097

<r²>	94.594
(<r²>)^1/2	9.726

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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