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	hartrees
Energy at 0K	-211.043434
Energy at 298.15K	-211.050639
HF Energy	-211.043434
Nuclear repulsion energy	152.443435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3032	27.80
2	A'	2997	2956	25.17
3	A'	2981	2940	22.95
4	A'	2975	2934	3.87
5	A'	2232	2202	10.10
6	A'	1507	1487	10.18
7	A'	1496	1475	2.57
8	A'	1470	1450	4.98
9	A'	1417	1398	4.71
10	A'	1357	1338	3.79
11	A'	1299	1281	0.31
12	A'	1104	1088	6.87
13	A'	1048	1034	0.34
14	A'	960	947	1.49
15	A'	871	859	3.37
16	A'	517	509	1.92
17	A'	345	340	0.01
18	A'	162	160	4.50
19	A"	3068	3025	52.97
20	A"	3040	2998	1.39
21	A"	3013	2971	1.06
22	A"	1502	1481	11.06
23	A"	1309	1291	0.01
24	A"	1250	1232	0.00
25	A"	1124	1109	0.38
26	A"	880	868	0.49
27	A"	751	740	6.23
28	A"	373	367	0.01
29	A"	243	240	0.01
30	A"	97	96	3.79

Atom	x (Å)	y (Å)	z (Å)
N1	-2.640	0.401	0.000
C2	-1.460	0.516	0.000
C3	0.000	0.632	0.000
C4	0.725	-0.742	0.000
C5	2.252	-0.574	0.000
H6	0.313	1.217	0.886
H7	0.313	1.217	-0.886
H8	0.403	-1.318	0.887
H9	0.403	-1.318	-0.887
H10	2.755	-1.556	0.000
H11	2.595	-0.021	0.893
H12	2.595	-0.021	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1850	2.6496	3.5529	4.9882	3.1892	3.1892	3.6051	3.6051	5.7387	5.3268	5.3268
C2	1.1850		1.4647	2.5206	3.8691	2.1030	2.1030	2.7601	2.7601	4.6967	4.1867	4.1867
C3	2.6496	1.4647		1.5528	2.5548	1.1074	1.1074	2.1793	2.1793	3.5179	2.8207	2.8207
C4	3.5529	2.5206	1.5528		1.5370	2.1888	2.1888	1.1053	1.1053	2.1877	2.1944	2.1944
C5	4.9882	3.8691	2.5548	1.5370		2.7844	2.7844	2.1818	2.1818	1.1030	1.1049	1.1049
H6	3.1892	2.1030	1.1074	2.1888	2.7844		1.7730	2.5364	3.0946	3.7994	2.5956	3.1468
H7	3.1892	2.1030	1.1074	2.1888	2.7844	1.7730		3.0946	2.5364	3.7994	3.1468	2.5956
H8	3.6051	2.7601	2.1793	1.1053	2.1818	2.5364	3.0946		1.7730	2.5251	2.5474	3.1073
H9	3.6051	2.7601	2.1793	1.1053	2.1818	3.0946	2.5364	1.7730		2.5251	3.1073	2.5474
H10	5.7387	4.6967	3.5179	2.1877	1.1030	3.7994	3.7994	2.5251	2.5251		1.7832	1.7832
H11	5.3268	4.1867	2.8207	2.1944	1.1049	2.5956	3.1468	2.5474	3.1073	1.7832		1.7855
H12	5.3268	4.1867	2.8207	2.1944	1.1049	3.1468	2.5956	3.1073	2.5474	1.7832	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.006	C2	C3	C4	113.265
C2	C3	H6	108.902	C2	C3	H7	108.902
C3	C4	C5	111.554	C3	C4	H8	108.985
C3	C4	H9	108.985	C4	C3	H6	109.589
C4	C3	H7	109.589	C4	C5	H10	110.857
C4	C5	H11	111.275	C4	C5	H12	111.275
C5	C4	H8	110.261	C5	C4	H9	110.261
H6	C3	H7	106.357	H8	C4	H9	106.659
H10	C5	H11	107.734	H10	C5	H12	107.734
H11	C5	H12	107.801

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBEPBE/6-31G

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	-0.293
2	C	0.153
3	C	-0.349
4	C	-0.279
5	C	-0.456
6	H	0.202
7	H	0.202
8	H	0.172
9	H	0.172
10	H	0.164
11	H	0.156
12	H	0.156

	x	y	z	Total
	4.072	0.029	0.000	4.072
CHELPG
AIM
ESP

	x	y	z
x	9.185	-0.280	0.000
y	-0.280	5.649	0.000
z	0.000	0.000	5.335

<r²>	162.066
(<r²>)^1/2	12.731

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)