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	hartrees
Energy at 0K	-155.913240
Energy at 298.15K	-155.918212
HF Energy	-155.913240
Nuclear repulsion energy	102.696571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3352	59.25
2	A'	3149	3018	26.09
3	A'	3065	2937	26.60
4	A'	3046	2919	18.88
5	A'	2243	2150	3.50
6	A'	1513	1450	3.39
7	A'	1481	1419	2.76
8	A'	1418	1359	1.29
9	A'	1353	1296	10.53
10	A'	1093	1048	3.90
11	A'	1038	995	0.21
12	A'	859	823	0.04
13	A'	632	606	49.64
14	A'	522	500	3.48
15	A'	203	195	0.71
16	A"	3155	3024	23.49
17	A"	3082	2954	8.65
18	A"	1504	1441	5.90
19	A"	1289	1235	0.17
20	A"	1106	1060	0.44
21	A"	789	756	1.96
22	A"	619	594	51.65
23	A"	367	352	3.61
24	A"	223	213	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.624	-1.880	0.000
C2	0.000	-0.845	0.000
C3	0.736	0.416	0.000
C4	-0.178	1.648	0.000
H5	-1.171	-2.795	0.000
H6	1.397	0.444	0.877
H7	1.397	0.444	-0.877
H8	0.418	2.565	0.000
H9	-0.821	1.655	-0.884
H10	-0.821	1.655	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2088	2.6687	3.5555	1.0660	3.2020	3.2020	4.5654	3.6492	3.6492
C2	1.2088		1.4600	2.4987	2.2748	2.0929	2.0929	3.4352	2.7758	2.7758
C3	2.6687	1.4600		1.5342	3.7348	1.0977	1.0977	2.1726	2.1781	2.1781
C4	3.5555	2.4987	1.5342		4.5520	2.1673	2.1673	1.0941	1.0933	1.0933
H5	1.0660	2.2748	3.7348	4.5520		4.2253	4.2253	5.5905	4.5504	4.5504
H6	3.2020	2.0929	1.0977	2.1673	4.2253		1.7532	2.4949	3.0799	2.5270
H7	3.2020	2.0929	1.0977	2.1673	4.2253	1.7532		2.4949	2.5270	3.0799
H8	4.5654	3.4352	2.1726	1.0941	5.5905	2.4949	2.4949		1.7735	1.7735
H9	3.6492	2.7758	2.1781	1.0933	4.5504	3.0799	2.5270	1.7735		1.7684
H10	3.6492	2.7758	2.1781	1.0933	4.5504	2.5270	3.0799	1.7735	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.207	C2	C1	H5	179.787
C2	C3	C4	113.102	C2	C3	H6	109.000
C2	C3	H7	109.000	C3	C4	H8	110.382
C3	C4	H9	110.865	C3	C4	H10	110.865
C4	C3	H6	109.750	C4	C3	H7	109.750
H6	C3	H7	105.986	H8	C4	H9	108.343
H8	C4	H10	108.343	H9	C4	H10	107.947

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

using model chemistry: B3PW91/6-31G**

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	-0.450
2	C	0.261
3	C	-0.358
4	C	-0.385
5	H	0.187
6	H	0.161
7	H	0.161
8	H	0.132
9	H	0.146
10	H	0.146

	x	y	z	Total
	0.283	0.676	0.000	0.732
CHELPG
AIM
ESP

	x	y	z
x	5.177	1.614	0.000
y	1.614	7.813	0.000
z	0.000	0.000	4.116

<r²>	93.650
(<r²>)^1/2	9.677

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

using model chemistry: B3PW91/6-31G**

States and conformations

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