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	hartrees
Energy at 0K	-155.874811
Energy at 298.15K	-155.879791
HF Energy	-155.874811
Nuclear repulsion energy	102.958020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3339	52.55
2	A'	3173	3012	26.43
3	A'	3092	2935	26.09
4	A'	3072	2916	18.28
5	A'	2263	2148	3.03
6	A'	1535	1457	3.54
7	A'	1504	1428	2.65
8	A'	1436	1363	1.34
9	A'	1370	1300	10.97
10	A'	1105	1049	3.87
11	A'	1051	998	0.23
12	A'	867	823	0.02
13	A'	634	602	48.45
14	A'	524	497	3.40
15	A'	203	193	0.67
16	A"	3180	3019	23.76
17	A"	3108	2951	8.58
18	A"	1525	1448	6.17
19	A"	1303	1237	0.14
20	A"	1120	1063	0.39
21	A"	795	754	1.75
22	A"	622	591	50.06
23	A"	370	351	3.47
24	A"	225	213	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.872	0.000
C2	0.000	-0.842	0.000
C3	0.738	0.415	0.000
C4	-0.177	1.640	0.000
H5	-1.177	-2.784	0.000
H6	1.396	0.445	0.875
H7	1.396	0.445	-0.875
H8	0.416	2.558	0.000
H9	-0.819	1.646	-0.883
H10	-0.819	1.646	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2055	2.6633	3.5414	1.0651	3.1976	3.1976	4.5510	3.6321	3.6321
C2	1.2055		1.4578	2.4891	2.2706	2.0907	2.0907	3.4254	2.7641	2.7641
C3	2.6633	1.4578		1.5291	3.7283	1.0954	1.0954	2.1666	2.1717	2.1717
C4	3.5414	2.4891	1.5291		4.5361	2.1609	2.1609	1.0923	1.0915	1.0915
H5	1.0651	2.2706	3.7283	4.5361		4.2203	4.2203	5.5743	4.5311	4.5311
H6	3.1976	2.0907	1.0954	2.1609	4.2203		1.7502	2.4879	3.0720	2.5193
H7	3.1976	2.0907	1.0954	2.1609	4.2203	1.7502		2.4879	2.5193	3.0720
H8	4.5510	3.4254	2.1666	1.0923	5.5743	2.4879	2.4879		1.7709	1.7709
H9	3.6321	2.7641	2.1717	1.0915	4.5311	3.0720	2.5193	1.7709		1.7657
H10	3.6321	2.7641	2.1717	1.0915	4.5311	2.5193	3.0720	1.7709	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.081	C2	C1	H5	179.804
C2	C3	C4	112.865	C2	C3	H6	109.112
C2	C3	H7	109.112	C3	C4	H8	110.369
C3	C4	H9	110.825	C3	C4	H10	110.825
C4	C3	H6	109.737	C4	C3	H7	109.737
H6	C3	H7	106.048	H8	C4	H9	108.379
H8	C4	H10	108.379	H9	C4	H10	107.973

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

using model chemistry: B1B95/6-31G*

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	-0.503
2	C	0.290
3	C	-0.420
4	C	-0.487
5	H	0.210
6	H	0.193
7	H	0.193
8	H	0.167
9	H	0.178
10	H	0.178

	x	y	z	Total
	0.269	0.642	0.000	0.696
CHELPG
AIM
ESP

	x	y	z
x	5.091	1.600	0.000
y	1.600	7.644	0.000
z	0.000	0.000	4.036

<r²>	93.169
(<r²>)^1/2	9.652

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

using model chemistry: B1B95/6-31G*

States and conformations

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