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	hartrees
Energy at 0K	-155.960972
Energy at 298.15K	-155.966003
HF Energy	-155.960972
Nuclear repulsion energy	103.002529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3358	67.90
2	A'	3127	3016	25.98
3	A'	3051	2942	26.89
4	A'	3036	2928	15.71
5	A'	2231	2151	8.56
6	A'	1503	1449	4.92
7	A'	1473	1421	4.69
8	A'	1411	1360	2.41
9	A'	1348	1300	7.94
10	A'	1091	1052	3.71
11	A'	1034	997	0.26
12	A'	855	825	0.10
13	A'	671	647	49.90
14	A'	524	505	9.45
15	A'	204	196	1.68
16	A"	3133	3021	22.98
17	A"	3068	2958	5.05
18	A"	1493	1440	8.02
19	A"	1287	1241	0.01
20	A"	1105	1066	0.89
21	A"	787	759	1.26
22	A"	663	639	53.99
23	A"	365	352	8.45
24	A"	222	214	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.327	-1.461	0.000
C2	0.735	-0.415	0.000
C3	0.000	0.842	0.000
C4	-1.520	0.653	0.000
H5	1.854	-2.385	0.000
H6	0.302	1.427	0.875
H7	0.302	1.427	-0.875
H8	-2.022	1.622	0.000
H9	-1.843	0.099	-0.883
H10	-1.843	0.099	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2022	2.6576	3.5453	1.0636	3.1871	3.1871	4.5522	3.6414	3.6414
C2	1.2022		1.4554	2.4943	2.2659	2.0845	2.0845	3.4279	2.7729	2.7729
C3	2.6576	1.4554		1.5312	3.7212	1.0953	1.0953	2.1676	2.1744	2.1744
C4	3.5453	2.4943	1.5312		4.5396	2.1638	2.1638	1.0921	1.0913	1.0913
H5	1.0636	2.2659	3.7212	4.5396		4.2077	4.2077	5.5751	4.5405	4.5405
H6	3.1871	2.0845	1.0953	2.1638	4.2077		1.7508	2.4908	3.0749	2.5226
H7	3.1871	2.0845	1.0953	2.1638	4.2077	1.7508		2.4908	2.5226	3.0749
H8	4.5522	3.4279	2.1676	1.0921	5.5751	2.4908	2.4908		1.7699	1.7699
H9	3.6414	2.7729	2.1744	1.0913	4.5405	3.0749	2.5226	1.7699		1.7656
H10	3.6414	2.7729	2.1744	1.0913	4.5405	2.5226	3.0749	1.7699	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.159	C2	C1	H5	179.765
C2	C3	C4	113.242	C2	C3	H6	108.789
C2	C3	H7	108.789	C3	C4	H8	110.310
C3	C4	H9	110.906	C3	C4	H10	110.906
C4	C3	H6	109.828	C4	C3	H7	109.828
H6	C3	H7	106.107	H8	C4	H9	108.315
H8	C4	H10	108.315	H9	C4	H10	107.992

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

using model chemistry: B3PW91/TZVP

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	-0.160
2	C	-0.008
3	C	-0.308
4	C	-0.362
5	H	0.156
6	H	0.146
7	H	0.146
8	H	0.133
9	H	0.128
10	H	0.128

	x	y	z	Total
	-0.509	0.677	0.000	0.847
CHELPG
AIM
ESP

	x	y	z
x	6.676	-1.875	0.000
y	-1.875	7.879	0.000
z	0.000	0.000	4.923

<r²>	93.617
(<r²>)^1/2	9.676

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

using model chemistry: B3PW91/TZVP

States and conformations

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