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	hartrees
Energy at 0K	-211.336926
Energy at 298.15K	-211.344276
HF Energy	-211.336926
Nuclear repulsion energy	154.487723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3132	18.29
2	A'	3088	3088	13.00
3	A'	3077	3077	2.93
4	A'	3051	3051	15.92
5	A'	2422	2422	11.37
6	A'	1515	1515	10.47
7	A'	1502	1502	1.67
8	A'	1481	1481	4.03
9	A'	1423	1423	4.50
10	A'	1396	1396	2.61
11	A'	1311	1311	0.76
12	A'	1126	1126	3.58
13	A'	1069	1069	0.11
14	A'	975	975	2.42
15	A'	893	893	2.36
16	A'	548	548	1.06
17	A'	355	355	0.10
18	A'	172	172	6.02
19	A"	3142	3142	26.25
20	A"	3126	3126	6.54
21	A"	3110	3110	0.50
22	A"	1505	1505	10.42
23	A"	1335	1335	0.02
24	A"	1271	1271	0.03
25	A"	1140	1140	0.28
26	A"	884	884	0.19
27	A"	757	757	4.31
28	A"	405	405	0.29
29	A"	242	242	0.01
30	A"	106	106	4.24

Atom	x (Å)	y (Å)	z (Å)
N1	-2.598	0.365	0.000
C2	-1.457	0.491	0.000
C3	0.000	0.631	0.000
C4	0.717	-0.726	0.000
C5	2.232	-0.546	0.000
H6	0.286	1.213	0.880
H7	0.286	1.213	-0.880
H8	0.401	-1.295	0.878
H9	0.401	-1.295	-0.878
H10	2.740	-1.511	0.000
H11	2.560	0.007	0.884
H12	2.560	0.007	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1482	2.6115	3.4897	4.9148	3.1322	3.1322	3.5387	3.5387	5.6580	5.2455	5.2455
C2	1.1482		1.4634	2.4910	3.8313	2.0816	2.0816	2.7225	2.7225	4.6496	4.1413	4.1413
C3	2.6115	1.4634		1.5346	2.5230	1.0934	1.0934	2.1541	2.1541	3.4778	2.7794	2.7794
C4	3.4897	2.4910	1.5346		1.5255	2.1727	2.1727	1.0924	1.0924	2.1701	2.1715	2.1715
C5	4.9148	3.8313	2.5230	1.5255		2.7667	2.7667	2.1635	2.1635	1.0907	1.0928	1.0928
H6	3.1322	2.0816	1.0934	2.1727	2.7667		1.7603	2.5108	3.0649	3.7707	2.5744	3.1207
H7	3.1322	2.0816	1.0934	2.1727	2.7667	1.7603		3.0649	2.5108	3.7707	3.1207	2.5744
H8	3.5387	2.7225	2.1541	1.0924	2.1635	2.5108	3.0649		1.7553	2.5071	2.5208	3.0752
H9	3.5387	2.7225	2.1541	1.0924	2.1635	3.0649	2.5108	1.7553		2.5071	3.0752	2.5208
H10	5.6580	4.6496	3.4778	2.1701	1.0907	3.7707	3.7707	2.5071	2.5071		1.7654	1.7654
H11	5.2455	4.1413	2.7794	2.1715	1.0928	2.5744	3.1207	2.5208	3.0752	1.7654		1.7674
H12	5.2455	4.1413	2.7794	2.1715	1.0928	3.1207	2.5744	3.0752	2.5208	1.7654	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.201	C2	C3	C4	112.357
C2	C3	H6	108.137	C2	C3	H7	108.137
C3	C4	C5	111.070	C3	C4	H8	109.004
C3	C4	H9	109.004	C4	C3	H6	110.407
C4	C3	H7	110.407	C4	C5	H10	110.998
C4	C5	H11	110.989	C4	C5	H12	110.989
C5	C4	H8	110.375	C5	C4	H9	110.375
H6	C3	H7	107.220	H8	C4	H9	106.906
H10	C5	H11	107.899	H10	C5	H12	107.899
H11	C5	H12	107.927

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: M06-2X/6-311G**

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	-0.272
2	C	0.090
3	C	-0.272
4	C	-0.309
5	C	-0.384
6	H	0.190
7	H	0.190
8	H	0.167
9	H	0.167
10	H	0.152
11	H	0.141
12	H	0.141

	x	y	z	Total
	4.122	0.068	0.000	4.123
CHELPG
AIM
ESP

	x	y	z
x	9.233	-0.249	0.000
y	-0.249	6.026	0.000
z	0.000	0.000	5.593

<r²>	158.542
(<r²>)^1/2	12.591

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)