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	hartrees
Energy at 0K	-210.929017
Energy at 298.15K	-210.936316
HF Energy	-210.064944
Nuclear repulsion energy	154.604147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	2964	27.56
2	A'	3117	2910	22.83
3	A'	3108	2902	1.86
4	A'	3086	2882	20.20
5	A'	2452	2289	4.79
6	A'	1538	1436	7.10
7	A'	1524	1423	1.11
8	A'	1508	1408	2.98
9	A'	1458	1361	2.16
10	A'	1439	1344	1.98
11	A'	1339	1250	2.12
12	A'	1146	1070	1.12
13	A'	1083	1011	0.09
14	A'	981	916	2.16
15	A'	902	842	1.75
16	A'	536	500	0.63
17	A'	350	327	0.10
18	A'	164	153	6.30
19	A"	3174	2964	46.54
20	A"	3158	2948	4.22
21	A"	3142	2933	0.22
22	A"	1530	1428	7.44
23	A"	1356	1266	0.13
24	A"	1290	1205	0.02
25	A"	1157	1080	0.00
26	A"	899	839	0.11
27	A"	760	710	1.55
28	A"	380	354	0.38
29	A"	237	221	0.00
30	A"	96	89	4.31

Atom	x (Å)	y (Å)	z (Å)
N1	-2.597	0.351	0.000
C2	-1.458	0.494	0.000
C3	0.000	0.637	0.000
C4	0.717	-0.718	0.000
C5	2.232	-0.547	0.000
H6	0.285	1.215	0.879
H7	0.285	1.215	-0.879
H8	0.402	-1.284	0.876
H9	0.402	-1.284	-0.876
H10	2.731	-1.515	0.000
H11	2.562	0.001	0.883
H12	2.562	0.001	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1480	2.6122	3.4817	4.9114	3.1343	3.1343	3.5259	3.5259	5.6448	5.2451	5.2451
C2	1.1480		1.4645	2.4896	3.8337	2.0807	2.0807	2.7181	2.7181	4.6454	4.1446	4.1446
C3	2.6122	1.4645		1.5326	2.5265	1.0900	1.0900	2.1491	2.1491	3.4766	2.7831	2.7831
C4	3.4817	2.4896	1.5326		1.5245	2.1670	2.1670	1.0898	1.0898	2.1659	2.1680	2.1680
C5	4.9114	3.8337	2.5265	1.5245		2.7691	2.7691	2.1588	2.1588	1.0886	1.0904	1.0904
H6	3.1343	2.0807	1.0900	2.1670	2.7691		1.7571	2.5022	3.0562	3.7691	2.5800	3.1238
H7	3.1343	2.0807	1.0900	2.1670	2.7691	1.7571		3.0562	2.5022	3.7691	3.1238	2.5800
H8	3.5259	2.7181	2.1491	1.0898	2.1588	2.5022	3.0562		1.7524	2.4993	2.5138	3.0680
H9	3.5259	2.7181	2.1491	1.0898	2.1588	3.0562	2.5022	1.7524		2.4993	3.0680	2.5138
H10	5.6448	4.6454	3.4766	2.1659	1.0886	3.7691	3.7691	2.4993	2.4993		1.7625	1.7625
H11	5.2451	4.1446	2.7831	2.1680	1.0904	2.5800	3.1238	2.5138	3.0680	1.7625		1.7652
H12	5.2451	4.1446	2.7831	2.1680	1.0904	3.1238	2.5800	3.0680	2.5138	1.7625	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.406	C2	C3	C4	112.316
C2	C3	H6	108.185	C2	C3	H7	108.185
C3	C4	C5	111.464	C3	C4	H8	108.899
C3	C4	H9	108.899	C4	C3	H6	110.290
C4	C3	H7	110.290	C4	C5	H10	110.860
C4	C5	H11	110.921	C4	C5	H12	110.921
C5	C4	H8	110.220	C5	C4	H9	110.220
H6	C3	H7	107.415	H8	C4	H9	107.021
H10	C5	H11	107.967	H10	C5	H12	107.967
H11	C5	H12	108.080

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: MP3=FULL/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=FULL/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)