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	hartrees
Energy at 0K	-155.938395
Energy at 298.15K	-155.943398
HF Energy	-155.938395
Nuclear repulsion energy	103.071280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3367	63.94
2	A'	3158	3015	22.80
3	A'	3072	2933	24.10
4	A'	3057	2919	16.40
5	A'	2257	2155	3.49
6	A'	1506	1438	3.01
7	A'	1475	1408	2.84
8	A'	1410	1346	1.15
9	A'	1351	1290	10.14
10	A'	1094	1044	3.19
11	A'	1044	996	0.13
12	A'	862	823	0.06
13	A'	657	627	44.23
14	A'	524	500	4.52
15	A'	202	193	0.83
16	A"	3164	3020	19.81
17	A"	3094	2954	6.19
18	A"	1497	1429	5.55
19	A"	1289	1231	0.04
20	A"	1106	1056	0.74
21	A"	787	751	1.23
22	A"	642	613	46.39
23	A"	366	349	4.22
24	A"	220	210	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.867	0.000
C2	0.000	-0.842	0.000
C3	0.738	0.412	0.000
C4	-0.177	1.640	0.000
H5	-1.175	-2.777	0.000
H6	1.396	0.440	0.875
H7	1.396	0.440	-0.875
H8	0.416	2.557	0.000
H9	-0.819	1.644	-0.883
H10	-0.819	1.644	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2013	2.6563	3.5356	1.0620	3.1906	3.1906	4.5454	3.6259	3.6259
C2	1.2013		1.4551	2.4884	2.2633	2.0879	2.0879	3.4247	2.7631	2.7631
C3	2.6563	1.4551		1.5311	3.7183	1.0957	1.0957	2.1690	2.1731	2.1731
C4	3.5356	2.4884	1.5311		4.5279	2.1637	2.1637	1.0924	1.0918	1.0918
H5	1.0620	2.2633	3.7183	4.5279		4.2098	4.2098	5.5661	4.5225	4.5225
H6	3.1906	2.0879	1.0957	2.1637	4.2098		1.7505	2.4919	3.0742	2.5219
H7	3.1906	2.0879	1.0957	2.1637	4.2098	1.7505		2.4919	2.5219	3.0742
H8	4.5454	3.4247	2.1690	1.0924	5.5661	2.4919	2.4919		1.7717	1.7717
H9	3.6259	2.7631	2.1731	1.0918	4.5225	3.0742	2.5219	1.7717		1.7657
H10	3.6259	2.7631	2.1731	1.0918	4.5225	2.5219	3.0742	1.7717	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.010	C2	C1	H5	179.616
C2	C3	C4	112.856	C2	C3	H6	109.058
C2	C3	H7	109.058	C3	C4	H8	110.420
C3	C4	H9	110.784	C3	C4	H10	110.784
C4	C3	H6	109.803	C4	C3	H7	109.803
H6	C3	H7	106.029	H8	C4	H9	108.416
H8	C4	H10	108.416	H9	C4	H10	107.930

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.487
2	C	0.291
3	C	-0.361
4	C	-0.442
5	H	0.217
6	H	0.162
7	H	0.162
8	H	0.143
9	H	0.157
10	H	0.157

	x	y	z	Total
	0.289	0.676	0.000	0.735
CHELPG
AIM
ESP

	x	y	z
x	5.421	1.454	0.000
y	1.454	7.919	0.000
z	0.000	0.000	4.408

<r²>	92.929
(<r²>)^1/2	9.640

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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