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	hartrees
Energy at 0K	-155.975753
Energy at 298.15K	-155.980722
HF Energy	-155.975753
Nuclear repulsion energy	102.564994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3355	57.87
2	A'	3130	3007	29.91
3	A'	3055	2935	27.47
4	A'	3032	2914	20.97
5	A'	2240	2152	2.40
6	A'	1520	1461	2.50
7	A'	1489	1431	2.16
8	A'	1425	1369	0.52
9	A'	1358	1304	12.69
10	A'	1095	1052	3.23
11	A'	1026	986	0.16
12	A'	853	819	0.01
13	A'	624	599	46.78
14	A'	521	501	2.85
15	A'	204	196	0.56
16	A"	3136	3014	27.63
17	A"	3063	2943	10.84
18	A"	1511	1451	4.81
19	A"	1292	1242	0.10
20	A"	1113	1069	0.35
21	A"	792	761	1.43
22	A"	611	587	48.46
23	A"	367	352	2.85
24	A"	227	218	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.334	-1.467	0.000
C2	0.739	-0.416	0.000
C3	0.000	0.847	0.000
C4	-1.527	0.653	0.000
H5	1.862	-2.392	0.000
H6	0.297	1.437	0.877
H7	0.297	1.437	-0.877
H8	-2.034	1.623	0.000
H9	-1.849	0.097	-0.884
H10	-1.849	0.097	0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2079	2.6713	3.5616	1.0651	3.2060	3.2060	4.5711	3.6550	3.6550
C2	1.2079		1.4634	2.5058	2.2730	2.0971	2.0971	3.4419	2.7823	2.7823
C3	2.6713	1.4634		1.5394	3.7364	1.0977	1.0977	2.1768	2.1825	2.1825
C4	3.5616	2.5058	1.5394		4.5568	2.1703	2.1703	1.0943	1.0934	1.0934
H5	1.0651	2.2730	3.7364	4.5568		4.2285	4.2285	5.5950	4.5551	4.5551
H6	3.2060	2.0971	1.0977	2.1703	4.2285		1.7536	2.4971	3.0826	2.5299
H7	3.2060	2.0971	1.0977	2.1703	4.2285	1.7536		2.4971	2.5299	3.0826
H8	4.5711	3.4419	2.1768	1.0943	5.5950	2.4971	2.4971		1.7740	1.7740
H9	3.6550	2.7823	2.1825	1.0934	4.5551	3.0826	2.5299	1.7740		1.7689
H10	3.6550	2.7823	2.1825	1.0934	4.5551	2.5299	3.0826	1.7740	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.200	C2	C1	H5	179.795
C2	C3	C4	113.101	C2	C3	H6	109.102
C2	C3	H7	109.102	C3	C4	H8	110.348
C3	C4	H9	110.843	C3	C4	H10	110.843
C4	C3	H6	109.633	C4	C3	H7	109.633
H6	C3	H7	106.022	H8	C4	H9	108.372
H8	C4	H10	108.372	H9	C4	H10	107.971

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

using model chemistry: B3LYP/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	-0.424
2	C	0.278
3	C	-0.299
4	C	-0.312
5	H	0.148
6	H	0.131
7	H	0.131
8	H	0.106
9	H	0.120
10	H	0.120

	x	y	z	Total
	-0.429	0.555	0.000	0.702
CHELPG
AIM
ESP

	x	y	z
x	5.790	-1.966	0.000
y	-1.966	7.173	0.000
z	0.000	0.000	4.105

<r²>	94.009
(<r²>)^1/2	9.696

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

using model chemistry: B3LYP/6-31G**

States and conformations

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