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	hartrees
Energy at 0K	-211.359173
Energy at 298.15K	-211.366528
HF Energy	-211.359173
Nuclear repulsion energy	154.768320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	2992	17.68
2	A'	3087	2949	13.71
3	A'	3076	2938	1.32
4	A'	3054	2917	15.25
5	A'	2416	2308	13.81
6	A'	1515	1447	8.81
7	A'	1501	1433	1.25
8	A'	1479	1412	3.54
9	A'	1422	1358	2.92
10	A'	1394	1332	2.36
11	A'	1310	1251	1.57
12	A'	1126	1076	2.78
13	A'	1069	1021	0.19
14	A'	973	929	1.86
15	A'	892	852	1.84
16	A'	546	522	0.82
17	A'	354	338	0.07
18	A'	170	163	6.54
19	A"	3140	2999	26.23
20	A"	3124	2984	4.43
21	A"	3107	2968	0.32
22	A"	1503	1436	8.42
23	A"	1333	1273	0.02
24	A"	1270	1213	0.04
25	A"	1139	1088	0.17
26	A"	884	844	0.13
27	A"	758	724	3.70
28	A"	399	381	0.49
29	A"	246	235	0.01
30	A"	108	103	4.64

Atom	x (Å)	y (Å)	z (Å)
N1	-2.594	0.364	0.000
C2	-1.455	0.489	0.000
C3	0.000	0.629	0.000
C4	0.717	-0.725	0.000
C5	2.228	-0.542	0.000
H6	0.285	1.210	0.878
H7	0.285	1.210	-0.878
H8	0.402	-1.293	0.875
H9	0.402	-1.293	-0.875
H10	2.738	-1.504	0.000
H11	2.554	0.011	0.882
H12	2.554	0.011	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1464	2.6078	3.4853	4.9065	3.1272	3.1272	3.5341	3.5341	5.6500	5.2352	5.2352
C2	1.1464		1.4615	2.4877	3.8243	2.0782	2.0782	2.7186	2.7186	4.6425	4.1324	4.1324
C3	2.6078	1.4615		1.5314	2.5169	1.0912	1.0912	2.1498	2.1498	3.4707	2.7717	2.7717
C4	3.4853	2.4877	1.5314		1.5221	2.1681	2.1681	1.0902	1.0902	2.1664	2.1665	2.1665
C5	4.9065	3.8243	2.5169	1.5221		2.7598	2.7598	2.1594	2.1594	1.0887	1.0907	1.0907
H6	3.1272	2.0782	1.0912	2.1681	2.7598		1.7566	2.5060	3.0587	3.7623	2.5663	3.1118
H7	3.1272	2.0782	1.0912	2.1681	2.7598	1.7566		3.0587	2.5060	3.7623	3.1118	2.5663
H8	3.5341	2.7186	2.1498	1.0902	2.1594	2.5060	3.0587		1.7508	2.5034	2.5160	3.0689
H9	3.5341	2.7186	2.1498	1.0902	2.1594	3.0587	2.5060	1.7508		2.5034	3.0689	2.5160
H10	5.6500	4.6425	3.4707	2.1664	1.0887	3.7623	3.7623	2.5034	2.5034		1.7624	1.7624
H11	5.2352	4.1324	2.7717	2.1665	1.0907	2.5663	3.1118	2.5160	3.0689	1.7624		1.7634
H12	5.2352	4.1324	2.7717	2.1665	1.0907	3.1118	2.5663	3.0689	2.5160	1.7624	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.205	C2	C3	C4	112.422
C2	C3	H6	108.124	C2	C3	H7	108.124
C3	C4	C5	111.029	C3	C4	H8	109.014
C3	C4	H9	109.014	C4	C3	H6	110.398
C4	C3	H7	110.398	C4	C5	H10	111.068
C4	C5	H11	110.954	C4	C5	H12	110.954
C5	C4	H8	110.419	C5	C4	H9	110.419
H6	C3	H7	107.193	H8	C4	H9	106.837
H10	C5	H11	107.930	H10	C5	H12	107.930
H11	C5	H12	107.868

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: M06-2X/cc-pVTZ

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	N	-0.074
2	C	-0.051
3	C	-0.263
4	C	-0.223
5	C	-0.350
6	H	0.161
7	H	0.161
8	H	0.143
9	H	0.143
10	H	0.126
11	H	0.114
12	H	0.114

	x	y	z	Total
	4.215	0.058	0.000	4.215
CHELPG
AIM
ESP

	x	y	z
x	9.706	-0.295	0.000
y	-0.295	6.485	0.000
z	0.000	0.000	6.023

<r²>	158.115
(<r²>)^1/2	12.574

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)