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	hartrees
Energy at 0K	-210.839868
Energy at 298.15K	-210.847159
HF Energy	-210.064828
Nuclear repulsion energy	154.510972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	2969	28.03
2	A'	3117	2915	23.01
3	A'	3108	2907	1.98
4	A'	3087	2887	20.41
5	A'	2448	2290	4.67
6	A'	1538	1438	6.91
7	A'	1523	1424	1.08
8	A'	1508	1410	2.93
9	A'	1457	1362	2.06
10	A'	1438	1345	1.94
11	A'	1338	1251	2.29
12	A'	1145	1071	1.08
13	A'	1082	1012	0.09
14	A'	980	916	2.18
15	A'	901	843	1.75
16	A'	534	500	0.63
17	A'	349	327	0.10
18	A'	164	153	6.29
19	A"	3174	2969	47.25
20	A"	3158	2953	4.31
21	A"	3142	2938	0.23
22	A"	1529	1430	7.33
23	A"	1354	1267	0.14
24	A"	1289	1205	0.02
25	A"	1156	1081	0.00
26	A"	898	839	0.11
27	A"	760	710	1.49
28	A"	377	353	0.37
29	A"	237	221	0.00
30	A"	95	89	4.30

Atom	x (Å)	y (Å)	z (Å)
N1	-2.598	0.349	0.000
C2	-1.459	0.494	0.000
C3	0.000	0.637	0.000
C4	0.718	-0.718	0.000
C5	2.233	-0.547	0.000
H6	0.285	1.216	0.879
H7	0.285	1.216	-0.879
H8	0.402	-1.284	0.877
H9	0.402	-1.284	-0.877
H10	2.733	-1.515	0.000
H11	2.563	0.002	0.883
H12	2.563	0.002	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1488	2.6141	3.4832	4.9138	3.1365	3.1365	3.5270	3.5270	5.6474	5.2479	5.2479
C2	1.1488		1.4656	2.4910	3.8358	2.0820	2.0820	2.7194	2.7194	4.6479	4.1469	4.1469
C3	2.6141	1.4656		1.5336	2.5278	1.0907	1.0907	2.1504	2.1504	3.4784	2.7845	2.7845
C4	3.4832	2.4910	1.5336		1.5254	2.1684	2.1684	1.0905	1.0905	2.1670	2.1693	2.1693
C5	4.9138	3.8358	2.5278	1.5254		2.7708	2.7708	2.1601	2.1601	1.0893	1.0911	1.0911
H6	3.1365	2.0820	1.0907	2.1684	2.7708		1.7584	2.5036	3.0581	3.7714	2.5814	3.1257
H7	3.1365	2.0820	1.0907	2.1684	2.7708	1.7584		3.0581	2.5036	3.7714	3.1257	2.5814
H8	3.5270	2.7194	2.1504	1.0905	2.1601	2.5036	3.0581		1.7537	2.5007	2.5152	3.0699
H9	3.5270	2.7194	2.1504	1.0905	2.1601	3.0581	2.5036	1.7537		2.5007	3.0699	2.5152
H10	5.6474	4.6479	3.4784	2.1670	1.0893	3.7714	3.7714	2.5007	2.5007		1.7637	1.7637
H11	5.2479	4.1469	2.7845	2.1693	1.0911	2.5814	3.1257	2.5152	3.0699	1.7637		1.7665
H12	5.2479	4.1469	2.7845	2.1693	1.0911	3.1257	2.5814	3.0699	2.5152	1.7637	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.348	C2	C3	C4	112.295
C2	C3	H6	108.177	C2	C3	H7	108.177
C3	C4	C5	111.451	C3	C4	H8	108.893
C3	C4	H9	108.893	C4	C3	H6	110.299
C4	C3	H7	110.299	C4	C5	H10	110.845
C4	C5	H11	110.914	C4	C5	H12	110.914
C5	C4	H8	110.221	C5	C4	H9	110.221
H6	C3	H7	107.436	H8	C4	H9	107.044
H10	C5	H11	107.977	H10	C5	H12	107.977
H11	C5	H12	108.092

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP3/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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All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: MP3/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)