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	hartrees
Energy at 0K	-155.981412
Energy at 298.15K	-155.986465
HF Energy	-155.981412
Nuclear repulsion energy	103.234081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3349	64.99
2	A'	3139	3011	24.19
3	A'	3063	2938	25.50
4	A'	3052	2928	14.17
5	A'	2240	2149	7.89
6	A'	1505	1443	4.11
7	A'	1475	1414	3.89
8	A'	1413	1355	2.04
9	A'	1353	1297	7.76
10	A'	1095	1050	3.34
11	A'	1040	998	0.22
12	A'	860	825	0.08
13	A'	684	656	44.93
14	A'	526	505	8.33
15	A'	204	196	1.41
16	A"	3146	3017	21.70
17	A"	3084	2958	4.41
18	A"	1496	1435	7.08
19	A"	1291	1238	0.00
20	A"	1108	1063	0.89
21	A"	788	756	1.49
22	A"	675	648	47.32
23	A"	367	352	7.87
24	A"	219	210	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.622	-1.867	0.000
C2	0.000	-0.842	0.000
C3	0.735	0.414	0.000
C4	-0.178	1.638	0.000
H5	-1.168	-2.777	0.000
H6	1.390	0.437	0.874
H7	1.390	0.437	-0.874
H8	0.414	2.554	0.000
H9	-0.818	1.644	-0.881
H10	-0.818	1.644	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1989	2.6534	3.5333	1.0616	3.1812	3.1812	4.5401	3.6246	3.6246
C2	1.1989		1.4546	2.4865	2.2605	2.0813	2.0813	3.4204	2.7608	2.7608
C3	2.6534	1.4546		1.5277	3.7150	1.0926	1.0926	2.1639	2.1682	2.1682
C4	3.5333	2.4865	1.5277		4.5250	2.1600	2.1600	1.0899	1.0889	1.0889
H5	1.0616	2.2605	3.7150	4.5250		4.1999	4.1999	5.5603	4.5209	4.5209
H6	3.1812	2.0813	1.0926	2.1600	4.1999		1.7485	2.4891	3.0678	2.5162
H7	3.1812	2.0813	1.0926	2.1600	4.1999	1.7485		2.4891	2.5162	3.0678
H8	4.5401	3.4204	2.1639	1.0899	5.5603	2.4891	2.4891		1.7669	1.7669
H9	3.6246	2.7608	2.1682	1.0889	4.5209	3.0678	2.5162	1.7669		1.7616
H10	3.6246	2.7608	2.1682	1.0889	4.5209	2.5162	3.0678	1.7669	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.119	C2	C1	H5	179.764
C2	C3	C4	112.953	C2	C3	H6	108.760
C2	C3	H7	108.760	C3	C4	H8	110.402
C3	C4	H9	110.801	C3	C4	H10	110.801
C4	C3	H6	109.928	C4	C3	H7	109.928
H6	C3	H7	106.282	H8	C4	H9	108.385
H8	C4	H10	108.385	H9	C4	H10	107.976

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

using model chemistry: mPW1PW91/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	-0.190
2	C	-0.006
3	C	-0.145
4	C	-0.247
5	H	0.119
6	H	0.098
7	H	0.098
8	H	0.084
9	H	0.095
10	H	0.095

	x	y	z	Total
	0.334	0.758	0.000	0.828
CHELPG
AIM
ESP

	x	y	z
x	6.104	1.347	0.000
y	1.347	8.687	0.000
z	0.000	0.000	5.054

<r²>	93.125
(<r²>)^1/2	9.650

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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