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	hartrees
Energy at 0K	-155.965626
Energy at 298.15K	-155.970682
HF Energy	-155.965626
Nuclear repulsion energy	103.072104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3349	62.83
2	A'	3142	3006	27.66
3	A'	3064	2931	27.55
4	A'	3054	2922	16.88
5	A'	2242	2145	5.77
6	A'	1507	1442	4.65
7	A'	1476	1412	3.97
8	A'	1414	1352	2.57
9	A'	1354	1295	8.15
10	A'	1096	1048	3.68
11	A'	1043	998	0.27
12	A'	861	824	0.07
13	A'	690	660	43.92
14	A'	525	502	8.33
15	A'	203	194	1.45
16	A"	3149	3013	25.78
17	A"	3088	2954	6.09
18	A"	1498	1433	7.89
19	A"	1292	1237	0.05
20	A"	1108	1060	0.87
21	A"	789	755	1.50
22	A"	682	652	46.45
23	A"	366	350	7.84
24	A"	222	212	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.623	-1.870	0.000
C2	0.000	-0.843	0.000
C3	0.736	0.414	0.000
C4	-0.178	1.641	0.000
H5	-1.171	-2.780	0.000
H6	1.392	0.438	0.876
H7	1.392	0.438	-0.876
H8	0.415	2.558	0.000
H9	-0.819	1.646	-0.882
H10	-0.819	1.646	0.882

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2011	2.6575	3.5387	1.0624	3.1861	3.1861	4.5476	3.6299	3.6299
C2	1.2011		1.4565	2.4902	2.2634	2.0844	2.0844	3.4260	2.7647	2.7647
C3	2.6575	1.4565		1.5303	3.7198	1.0945	1.0945	2.1681	2.1717	2.1717
C4	3.5387	2.4902	1.5303		4.5310	2.1636	2.1636	1.0918	1.0909	1.0909
H5	1.0624	2.2634	3.7198	4.5310		4.2057	4.2057	5.5684	4.5267	4.5267
H6	3.1861	2.0844	1.0945	2.1636	4.2057		1.7518	2.4939	3.0729	2.5201
H7	3.1861	2.0844	1.0945	2.1636	4.2057	1.7518		2.4939	2.5201	3.0729
H8	4.5476	3.4260	2.1681	1.0918	5.5684	2.4939	2.4939		1.7700	1.7700
H9	3.6299	2.7647	2.1717	1.0909	4.5267	3.0729	2.5201	1.7700		1.7650
H10	3.6299	2.7647	2.1717	1.0909	4.5267	2.5201	3.0729	1.7700	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.112	C2	C1	H5	179.776
C2	C3	C4	112.945	C2	C3	H6	108.757
C2	C3	H7	108.757	C3	C4	H8	110.442
C3	C4	H9	110.784	C3	C4	H10	110.784
C4	C3	H6	109.924	C4	C3	H7	109.924
H6	C3	H7	106.306	H8	C4	H9	108.373
H8	C4	H10	108.373	H9	C4	H10	107.994

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

using model chemistry: mPW1PW91/6-311G**

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	-0.182
2	C	0.010
3	C	-0.303
4	C	-0.328
5	H	0.101
6	H	0.156
7	H	0.156
8	H	0.122
9	H	0.134
10	H	0.134

	x	y	z	Total
	0.321	0.719	0.000	0.788
CHELPG
AIM
ESP

	x	y	z
x	5.619	1.488	0.000
y	1.488	8.219	0.000
z	0.000	0.000	4.507

<r²>	93.311
(<r²>)^1/2	9.660

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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