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	hartrees
Energy at 0K	-26.108067
Energy at 298.15K	-26.113264
HF Energy	-26.108067
Nuclear repulsion energy	55.239541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3362	52.35
2	A'	3085	3007	54.44
3	A'	2996	2920	35.31
4	A'	2991	2915	40.09
5	A'	2162	2107	4.33
6	A'	1528	1489	6.68
7	A'	1509	1471	4.31
8	A'	1432	1396	3.44
9	A'	1356	1321	8.78
10	A'	1100	1072	5.11
11	A'	1022	996	1.44
12	A'	834	813	0.39
13	A'	748	729	80.51
14	A'	539	525	16.04
15	A'	218	213	1.59
16	A"	3094	3015	51.89
17	A"	3029	2952	13.36
18	A"	1518	1479	8.14
19	A"	1289	1256	0.14
20	A"	1129	1101	0.04
21	A"	805	785	7.85
22	A"	742	723	82.36
23	A"	402	392	13.02
24	A"	227	221	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-1.487	0.000
C2	0.744	-0.425	0.000
C3	0.000	0.857	0.000
C4	-1.545	0.665	0.000
H5	1.882	-2.412	0.000
H6	0.296	1.447	0.880
H7	0.296	1.447	-0.880
H8	-2.046	1.642	0.000
H9	-1.869	0.109	-0.888
H10	-1.869	0.109	0.888

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2236	2.7066	3.6095	1.0653	3.2405	3.2405	4.6198	3.7033	3.7033
C2	1.2236		1.4829	2.5360	2.2890	2.1170	2.1170	3.4729	2.8116	2.8116
C3	2.7066	1.4829		1.5571	3.7719	1.1002	1.1002	2.1914	2.2007	2.2007
C4	3.6095	2.5360	1.5571		4.6057	2.1858	2.1858	1.0980	1.0967	1.0967
H5	1.0653	2.2890	3.7719	4.6057		4.2637	4.2637	5.6447	4.6058	4.6058
H6	3.2405	2.1170	1.1002	2.1858	4.2637		1.7604	2.5098	3.0996	2.5460
H7	3.2405	2.1170	1.1002	2.1858	4.2637	1.7604		2.5098	2.5460	3.0996
H8	4.6198	3.4729	2.1914	1.0980	5.6447	2.5098	2.5098		1.7808	1.7808
H9	3.7033	2.8116	2.2007	1.0967	4.6058	3.0996	2.5460	1.7808		1.7755
H10	3.7033	2.8116	2.2007	1.0967	4.6058	2.5460	3.0996	1.7808	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.657	C2	C1	H5	179.968
C2	C3	C4	113.045	C2	C3	H6	109.177
C2	C3	H7	109.177	C3	C4	H8	110.044
C3	C4	H9	110.851	C3	C4	H10	110.851
C4	C3	H6	109.478	C4	C3	H7	109.478
H6	C3	H7	106.259	H8	C4	H9	108.466
H8	C4	H10	108.466	H9	C4	H10	108.082

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

using model chemistry: B3LYP/CEP-121G

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	-1.556
2	C	1.138
3	C	-0.194
4	C	-0.484
5	H	0.299
6	H	0.164
7	H	0.164
8	H	0.158
9	H	0.156
10	H	0.156

	x	y	z	Total
	-0.476	0.676	0.000	0.826
CHELPG
AIM
ESP

	x	y	z
x	6.377	-1.994	0.000
y	-1.994	7.746	0.000
z	0.000	0.000	4.593

<r²>	79.515
(<r²>)^1/2	8.917

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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