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	hartrees
Energy at 0K	-156.035917
Energy at 298.15K	-156.040905
HF Energy	-156.035917
Nuclear repulsion energy	102.876598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3345	60.54
2	A'	3105	2997	29.54
3	A'	3036	2930	29.57
4	A'	3021	2916	17.63
5	A'	2203	2126	10.02
6	A'	1514	1462	2.98
7	A'	1482	1431	3.23
8	A'	1415	1365	1.19
9	A'	1346	1299	9.33
10	A'	1087	1049	2.92
11	A'	1018	982	0.27
12	A'	844	815	0.03
13	A'	663	640	47.04
14	A'	513	495	7.10
15	A'	198	192	1.40
16	A"	3113	3004	26.27
17	A"	3048	2942	5.48
18	A"	1505	1453	6.15
19	A"	1290	1245	0.07
20	A"	1107	1069	1.10
21	A"	781	753	0.43
22	A"	658	635	48.72
23	A"	356	343	7.21
24	A"	214	207	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.872	0.000
C2	0.000	-0.846	0.000
C3	0.739	0.413	0.000
C4	-0.178	1.646	0.000
H5	-1.176	-2.782	0.000
H6	1.394	0.439	0.876
H7	1.394	0.439	-0.876
H8	0.421	2.559	0.000
H9	-0.818	1.651	-0.883
H10	-0.818	1.651	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2031	2.6621	3.5471	1.0628	3.1926	3.1926	4.5536	3.6378	3.6378
C2	1.2031		1.4591	2.4981	2.2659	2.0881	2.0881	3.4305	2.7720	2.7720
C3	2.6621	1.4591		1.5369	3.7249	1.0946	1.0946	2.1698	2.1768	2.1768
C4	3.5471	2.4981	1.5369		4.5394	2.1674	2.1674	1.0918	1.0908	1.0908
H5	1.0628	2.2659	3.7249	4.5394		4.2128	4.2128	5.5749	4.5348	4.5348
H6	3.1926	2.0881	1.0946	2.1674	4.2128		1.7530	2.4923	3.0758	2.5226
H7	3.1926	2.0881	1.0946	2.1674	4.2128	1.7530		2.4923	2.5226	3.0758
H8	4.5536	3.4305	2.1698	1.0918	5.5749	2.4923	2.4923		1.7716	1.7716
H9	3.6378	2.7720	2.1768	1.0908	4.5348	3.0758	2.5226	1.7716		1.7666
H10	3.6378	2.7720	2.1768	1.0908	4.5348	2.5226	3.0758	1.7716	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.020	C2	C1	H5	179.730
C2	C3	C4	112.953	C2	C3	H6	108.873
C2	C3	H7	108.873	C3	C4	H8	110.113
C3	C4	H9	110.722	C3	C4	H10	110.722
C4	C3	H6	109.759	C4	C3	H7	109.759
H6	C3	H7	106.407	H8	C4	H9	108.530
H8	C4	H10	108.530	H9	C4	H10	108.150

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

using model chemistry: TPSSh/aug-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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Number	Element	Mulliken
1	C	-1.082
2	C	0.744
3	C	0.057
4	C	-0.331
5	H	0.163
6	H	0.057
7	H	0.057
8	H	0.090
9	H	0.122
10	H	0.122

	x	y	z	Total
	0.340	0.783	0.000	0.854
CHELPG
AIM
ESP

	x	y	z
x	6.860	1.187	0.000
y	1.187	9.401	0.000
z	0.000	0.000	5.886

<r²>	93.848
(<r²>)^1/2	9.688

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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