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	hartrees
Energy at 0K	-154.908998
Energy at 298.15K	-154.914345
HF Energy	-154.908998
Nuclear repulsion energy	103.213317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3291	59.23
2	A'	3263	2945	46.85
3	A'	3199	2887	20.38
4	A'	3192	2881	37.55
5	A'	2410	2175	0.95
6	A'	1632	1473	2.07
7	A'	1610	1453	2.04
8	A'	1548	1398	0.63
9	A'	1480	1336	12.43
10	A'	1185	1070	3.78
11	A'	1085	979	0.82
12	A'	894	807	1.01
13	A'	804	726	49.11
14	A'	570	514	10.10
15	A'	227	205	1.16
16	A"	3273	2955	47.03
17	A"	3231	2917	8.48
18	A"	1623	1465	4.20
19	A"	1399	1263	0.00
20	A"	1210	1092	0.49
21	A"	850	767	1.43
22	A"	796	719	51.41
23	A"	409	369	7.86
24	A"	244	220	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.322	-1.458	0.000
C2	0.739	-0.423	0.000
C3	0.000	0.850	0.000
C4	-1.519	0.650	0.000
H5	1.845	-2.376	0.000
H6	0.299	1.425	0.871
H7	0.299	1.425	-0.871
H8	-2.023	1.611	0.000
H9	-1.836	0.099	-0.878
H10	-1.836	0.099	0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1878	2.6594	3.5381	1.0564	3.1807	3.1807	4.5401	3.6287	3.6287
C2	1.1878		1.4716	2.5001	2.2442	2.0900	2.0900	3.4305	2.7698	2.7698
C3	2.6594	1.4716		1.5321	3.7158	1.0859	1.0859	2.1620	2.1691	2.1691
C4	3.5381	2.5001	1.5321		4.5248	2.1593	2.1593	1.0852	1.0841	1.0841
H5	1.0564	2.2442	3.7158	4.5248		4.1948	4.1948	5.5552	4.5211	4.5211
H6	3.1807	2.0900	1.0859	2.1593	4.1948		1.7422	2.4870	3.0617	2.5132
H7	3.1807	2.0900	1.0859	2.1593	4.1948	1.7422		2.4870	2.5132	3.0617
H8	4.5401	3.4305	2.1620	1.0852	5.5552	2.4870	2.4870		1.7589	1.7589
H9	3.6287	2.7698	2.1691	1.0841	4.5211	3.0617	2.5132	1.7589		1.7554
H10	3.6287	2.7698	2.1691	1.0841	4.5211	2.5132	3.0617	1.7589	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.293	C2	C1	H5	179.791
C2	C3	C4	112.663	C2	C3	H6	108.679
C2	C3	H7	108.679	C3	C4	H8	110.221
C3	C4	H9	110.854	C3	C4	H10	110.854
C4	C3	H6	109.972	C4	C3	H7	109.972
H6	C3	H7	106.684	H8	C4	H9	108.355
H8	C4	H10	108.355	H9	C4	H10	108.114

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

using model chemistry: HF/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	-0.431
2	C	0.096
3	C	-0.251
4	C	-0.329
5	H	0.241
6	H	0.150
7	H	0.150
8	H	0.117
9	H	0.128
10	H	0.128

	x	y	z	Total
	-0.418	0.529	0.000	0.674
CHELPG
AIM
ESP

	x	y	z
x	5.461	-1.769	0.000
y	-1.769	6.818	0.000
z	0.000	0.000	4.016

<r²>	93.300
(<r²>)^1/2	9.659

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

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

States and conformations

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