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	hartrees
Energy at 0K	-155.987246
Energy at 298.15K	-155.992213
HF Energy	-155.987246
Nuclear repulsion energy	102.270163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3389	58.37
2	A'	3122	3036	30.53
3	A'	3042	2958	31.60
4	A'	3025	2942	23.13
5	A'	2216	2155	5.02
6	A'	1496	1455	2.21
7	A'	1462	1422	2.21
8	A'	1403	1364	0.25
9	A'	1339	1302	13.90
10	A'	1084	1054	2.49
11	A'	1032	1003	0.18
12	A'	852	829	0.00
13	A'	652	634	41.03
14	A'	506	492	4.11
15	A'	196	191	0.96
16	A"	3129	3043	27.46
17	A"	3059	2975	9.78
18	A"	1485	1444	4.74
19	A"	1281	1245	0.00
20	A"	1097	1067	0.85
21	A"	782	760	0.77
22	A"	645	627	41.32
23	A"	353	343	4.56
24	A"	223	217	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.631	-1.885	0.000
C2	0.000	-0.847	0.000
C3	0.741	0.417	0.000
C4	-0.176	1.652	0.000
H5	-1.184	-2.803	0.000
H6	1.403	0.442	0.883
H7	1.403	0.442	-0.883
H8	0.427	2.573	0.000
H9	-0.823	1.659	-0.891
H10	-0.823	1.659	0.891

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2152	2.6800	3.5662	1.0718	3.2146	3.2146	4.5821	3.6590	3.6590
C2	1.2152		1.4648	2.5050	2.2870	2.0998	2.0998	3.4465	2.7836	2.7836
C3	2.6800	1.4648		1.5385	3.7518	1.1040	1.1040	2.1789	2.1866	2.1866
C4	3.5662	2.5050	1.5385		4.5680	2.1767	2.1767	1.1013	1.1008	1.1008
H5	1.0718	2.2870	3.7518	4.5680		4.2433	4.2433	5.6128	4.5644	4.5644
H6	3.2146	2.0998	1.1040	2.1767	4.2433		1.7665	2.5046	3.0954	2.5365
H7	3.2146	2.0998	1.1040	2.1767	4.2433	1.7665		2.5046	2.5365	3.0954
H8	4.5821	3.4465	2.1789	1.1013	5.6128	2.5046	2.5046		1.7869	1.7869
H9	3.6590	2.7836	2.1866	1.1008	4.5644	3.0954	2.5365	1.7869		1.7818
H10	3.6590	2.7836	2.1866	1.1008	4.5644	2.5365	3.0954	1.7869	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.074	C2	C1	H5	179.734
C2	C3	C4	113.019	C2	C3	H6	108.840
C2	C3	H7	108.840	C3	C4	H8	110.156
C3	C4	H9	110.794	C3	C4	H10	110.794
C4	C3	H6	109.824	C4	C3	H7	109.824
H6	C3	H7	106.261	H8	C4	H9	108.477
H8	C4	H10	108.477	H9	C4	H10	108.062

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

using model chemistry: TPSSh/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	-0.394
2	C	0.265
3	C	-0.057
4	C	-0.054
5	H	-0.006
6	H	0.060
7	H	0.060
8	H	0.031
9	H	0.047
10	H	0.047

	x	y	z	Total
	0.308	0.703	0.000	0.767
CHELPG
AIM
ESP

	x	y	z
x	5.546	1.597	0.000
y	1.597	8.320	0.000
z	0.000	0.000	4.394

<r²>	94.453
(<r²>)^1/2	9.719

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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