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	hartrees
Energy at 0K	-154.389691
Energy at 298.15K	-154.394845
HF Energy	-154.043748
Nuclear repulsion energy	102.297756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3291	44.41
2	A'	3186	2968	26.57
3	A'	3121	2908	15.58
4	A'	3116	2903	17.04
5	A'	2286	2129	0.14
6	A'	1616	1505	4.27
7	A'	1591	1483	3.56
8	A'	1514	1410	3.06
9	A'	1428	1330	4.74
10	A'	1157	1078	6.63
11	A'	1020	950	1.15
12	A'	845	787	0.59
13	A'	724	675	49.03
14	A'	539	503	8.62
15	A'	206	192	1.83
16	A"	3198	2979	24.93
17	A"	3148	2932	5.76
18	A"	1610	1500	5.84
19	A"	1376	1282	0.18
20	A"	1189	1107	0.65
21	A"	834	777	2.19
22	A"	722	673	51.05
23	A"	374	349	7.83
24	A"	228	212	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.624	-1.883	0.000
C2	0.000	-0.852	0.000
C3	0.755	0.421	0.000
C4	-0.192	1.653	0.000
H5	-1.175	-2.790	0.000
H6	1.402	0.455	0.883
H7	1.402	0.455	-0.883
H8	0.392	2.577	0.000
H9	-0.828	1.638	-0.887
H10	-0.828	1.638	0.887

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2049	2.6851	3.5620	1.0612	3.2166	3.2166	4.5739	3.6368	3.6368
C2	1.2049		1.4802	2.5121	2.2661	2.1098	2.1098	3.4511	2.7700	2.7700
C3	2.6851	1.4802		1.5536	3.7462	1.0945	1.0945	2.1861	2.1849	2.1849
C4	3.5620	2.5121	1.5536		4.5499	2.1802	2.1802	1.0929	1.0914	1.0914
H5	1.0612	2.2661	3.7462	4.5499		4.2361	4.2361	5.5905	4.5291	4.5291
H6	3.2166	2.1098	1.0945	2.1802	4.2361		1.7650	2.5102	3.0825	2.5242
H7	3.2166	2.1098	1.0945	2.1802	4.2361	1.7650		2.5102	2.5242	3.0825
H8	4.5739	3.4511	2.1861	1.0929	5.5905	2.5102	2.5102		1.7762	1.7762
H9	3.6368	2.7700	2.1849	1.0914	4.5291	3.0825	2.5242	1.7762		1.7734
H10	3.6368	2.7700	2.1849	1.0914	4.5291	2.5242	3.0825	1.7762	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.496	C2	C1	H5	179.880
C2	C3	C4	111.775	C2	C3	H6	109.141
C2	C3	H7	109.141	C3	C4	H8	110.170
C3	C4	H9	110.161	C3	C4	H10	110.161
C4	C3	H6	109.607	C4	C3	H7	109.607
H6	C3	H7	107.469	H8	C4	H9	108.817
H8	C4	H10	108.817	H9	C4	H10	108.674

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

using model chemistry: CID/3-21G

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

using model chemistry: CID/3-21G

States and conformations

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