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	hartrees
Energy at 0K	-26.148161
Energy at 298.15K	-26.153221
HF Energy	-26.148161
Nuclear repulsion energy	55.446310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3346	51.04
2	A'	3096	3002	46.41
3	A'	3025	2932	37.99
4	A'	3016	2924	27.75
5	A'	2180	2114	4.43
6	A'	1516	1469	3.60
7	A'	1489	1444	2.70
8	A'	1419	1375	1.21
9	A'	1346	1305	13.26
10	A'	1087	1054	3.15
11	A'	1006	975	0.60
12	A'	833	807	0.19
13	A'	666	645	71.01
14	A'	532	515	10.08
15	A'	215	208	0.91
16	A"	3106	3011	43.82
17	A"	3046	2953	11.53
18	A"	1506	1460	6.47
19	A"	1285	1246	0.03
20	A"	1110	1076	0.09
21	A"	785	761	1.34
22	A"	657	637	75.92
23	A"	395	382	7.61
24	A"	231	224	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.344	-1.477	0.000
C2	0.742	-0.423	0.000
C3	0.000	0.854	0.000
C4	-1.538	0.660	0.000
H5	1.876	-2.404	0.000
H6	0.300	1.441	0.880
H7	0.300	1.441	-0.880
H8	-2.041	1.635	0.000
H9	-1.861	0.103	-0.887
H10	-1.861	0.103	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2135	2.6910	3.5871	1.0683	3.2222	3.2222	4.5980	3.6819	3.6819
C2	1.2135		1.4775	2.5238	2.2818	2.1088	2.1088	3.4615	2.8004	2.8004
C3	2.6910	1.4775		1.5498	3.7593	1.0995	1.0995	2.1852	2.1946	2.1946
C4	3.5871	2.5238	1.5498		4.5862	2.1822	2.1822	1.0976	1.0962	1.0962
H5	1.0683	2.2818	3.7593	4.5862		4.2476	4.2476	5.6259	4.5866	4.5866
H6	3.2222	2.1088	1.0995	2.1822	4.2476		1.7599	2.5084	3.0961	2.5422
H7	3.2222	2.1088	1.0995	2.1822	4.2476	1.7599		2.5084	2.5422	3.0961
H8	4.5980	3.4615	2.1852	1.0976	5.6259	2.5084	2.5084		1.7793	1.7793
H9	3.6819	2.8004	2.1946	1.0962	4.5866	3.0961	2.5422	1.7793		1.7744
H10	3.6819	2.8004	2.1946	1.0962	4.5866	2.5422	3.0961	1.7793	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.562	C2	C1	H5	179.835
C2	C3	C4	112.931	C2	C3	H6	108.949
C2	C3	H7	108.949	C3	C4	H8	110.084
C3	C4	H9	110.910	C3	C4	H10	110.910
C4	C3	H6	109.739	C4	C3	H7	109.739
H6	C3	H7	106.313	H8	C4	H9	108.396
H8	C4	H10	108.396	H9	C4	H10	108.058

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

using model chemistry: B3LYP/CEP-121G*

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	-1.023
2	C	0.570
3	C	-0.270
4	C	-0.543
5	H	0.388
6	H	0.180
7	H	0.180
8	H	0.175
9	H	0.172
10	H	0.172

	x	y	z	Total
	-0.449	0.644	0.000	0.785
CHELPG
AIM
ESP

	x	y	z
x	6.634	-1.982	0.000
y	-1.982	7.877	0.000
z	0.000	0.000	4.764

<r²>	78.845
(<r²>)^1/2	8.879

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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