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	hartrees
Energy at 0K	-156.031210
Energy at 298.15K	-156.036243
HF Energy	-156.031210
Nuclear repulsion energy	102.965719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3357	63.14
2	A'	3103	2999	28.78
3	A'	3038	2937	28.04
4	A'	3023	2922	16.71
5	A'	2220	2146	6.81
6	A'	1507	1457	3.63
7	A'	1480	1430	3.18
8	A'	1416	1369	1.47
9	A'	1352	1307	8.56
10	A'	1092	1055	2.85
11	A'	1019	985	0.29
12	A'	846	818	0.02
13	A'	671	649	44.81
14	A'	523	505	7.77
15	A'	204	197	1.31
16	A"	3110	3006	26.18
17	A"	3047	2945	6.17
18	A"	1498	1448	6.40
19	A"	1291	1248
20	A"	1111	1074	0.68
21	A"	791	765	1.13
22	A"	663	641	47.24
23	A"	362	350	7.02
24	A"	222	215	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.329	-1.459	0.000
C2	0.738	-0.415	0.000
C3	0.000	0.844	0.000
C4	-1.523	0.650	0.000
H5	1.855	-2.380	0.000
H6	0.298	1.428	0.874
H7	0.298	1.428	-0.874
H8	-2.028	1.617	0.000
H9	-1.844	0.096	-0.881
H10	-1.844	0.096	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1997	2.6590	3.5478	1.0609	3.1883	3.1883	4.5534	3.6416	3.6416
C2	1.1997		1.4594	2.5000	2.2606	2.0872	2.0872	3.4324	2.7755	2.7755
C3	2.6590	1.4594		1.5356	3.7199	1.0931	1.0931	2.1703	2.1760	2.1760
C4	3.5478	2.5000	1.5356		4.5389	2.1649	2.1649	1.0905	1.0895	1.0895
H5	1.0609	2.2606	3.7199	4.5389		4.2066	4.2066	5.5731	4.5378	4.5378
H6	3.1883	2.0872	1.0931	2.1649	4.2066		1.7487	2.4920	3.0731	2.5222
H7	3.1883	2.0872	1.0931	2.1649	4.2066	1.7487		2.4920	2.5222	3.0731
H8	4.5534	3.4324	2.1703	1.0905	5.5731	2.4920	2.4920		1.7677	1.7677
H9	3.6416	2.7755	2.1760	1.0895	4.5378	3.0731	2.5222	1.7677		1.7629
H10	3.6416	2.7755	2.1760	1.0895	4.5378	2.5222	3.0731	1.7677	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.126	C2	C1	H5	179.761
C2	C3	C4	113.150	C2	C3	H6	108.865
C2	C3	H7	108.865	C3	C4	H8	110.326
C3	C4	H9	110.835	C3	C4	H10	110.835
C4	C3	H6	109.744	C4	C3	H7	109.744
H6	C3	H7	106.233	H8	C4	H9	108.372
H8	C4	H10	108.372	H9	C4	H10	108.011

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.206
2	C	-0.009
3	C	-0.160
4	C	-0.279
5	H	0.141
6	H	0.107
7	H	0.107
8	H	0.094
9	H	0.103
10	H	0.103

	x	y	z	Total
	-0.480	0.652	0.000	0.810
CHELPG
AIM
ESP

	x	y	z
x	7.002	-1.829	0.000
y	-1.829	7.951	0.000
z	0.000	0.000	5.104

<r²>	93.867
(<r²>)^1/2	9.688

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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