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	hartrees
Energy at 0K	-156.031203
Energy at 298.15K	-156.036233
HF Energy	-156.031203
Nuclear repulsion energy	102.967118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3357	63.15
2	A'	3102	2999	28.73
3	A'	3038	2936	28.08
4	A'	3022	2922	16.72
5	A'	2220	2146	6.83
6	A'	1507	1457	3.65
7	A'	1479	1430	3.17
8	A'	1415	1368	1.45
9	A'	1352	1307	8.53
10	A'	1091	1054	2.86
11	A'	1019	985	0.29
12	A'	846	818	0.02
13	A'	671	649	44.85
14	A'	522	505	7.74
15	A'	203	197	1.30
16	A"	3110	3006	26.17
17	A"	3046	2945	6.17
18	A"	1498	1448	6.41
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	214	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	1.616	0.000
H9	-1.843	0.095	-0.881
H10	-1.843	0.095	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1997	2.6590	3.5475	1.0608	3.1883	3.1883	4.5533	3.6411	3.6411
C2	1.1997		1.4594	2.4998	2.2606	2.0872	2.0872	3.4323	2.7751	2.7751
C3	2.6590	1.4594		1.5356	3.7198	1.0931	1.0931	2.1705	2.1759	2.1759
C4	3.5475	2.4998	1.5356		4.5386	2.1650	2.1650	1.0905	1.0895	1.0895
H5	1.0608	2.2606	3.7198	4.5386		4.2066	4.2066	5.5730	4.5372	4.5372
H6	3.1883	2.0872	1.0931	2.1650	4.2066		1.7487	2.4923	3.0732	2.5222
H7	3.1883	2.0872	1.0931	2.1650	4.2066	1.7487		2.4923	2.5222	3.0732
H8	4.5533	3.4323	2.1705	1.0905	5.5730	2.4923	2.4923		1.7678	1.7678
H9	3.6411	2.7751	2.1759	1.0895	4.5372	3.0732	2.5222	1.7678		1.7628
H10	3.6411	2.7751	2.1759	1.0895	4.5372	2.5222	3.0732	1.7678	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.122	C2	C1	H5	179.758
C2	C3	C4	113.135	C2	C3	H6	108.867
C2	C3	H7	108.867	C3	C4	H8	110.340
C3	C4	H9	110.828	C3	C4	H10	110.828
C4	C3	H6	109.748	C4	C3	H7	109.748
H6	C3	H7	106.236	H8	C4	H9	108.374
H8	C4	H10	108.374	H9	C4	H10	108.006

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

using model chemistry: B3LYPultrafine/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>	93.860
(<r²>)^1/2	9.688

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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