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	hartrees
Energy at 0K	-210.230905
Energy at 298.15K	-210.238365
HF Energy	-210.230905
Nuclear repulsion energy	153.382253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3012	24.93
2	A'	3073	2965	17.01
3	A'	3053	2946	3.49
4	A'	3050	2943	14.89
5	A'	2349	2267	3.92
6	A'	1570	1515	8.04
7	A'	1555	1501	3.43
8	A'	1533	1479	5.17
9	A'	1468	1417	5.12
10	A'	1398	1349	3.11
11	A'	1351	1303	0.73
12	A'	1134	1094	7.42
13	A'	1026	990	0.24
14	A'	955	921	1.63
15	A'	890	859	3.03
16	A'	573	553	1.81
17	A'	365	352	0.07
18	A'	186	179	4.08
19	A"	3127	3017	40.43
20	A"	3100	2991	1.35
21	A"	3083	2975	0.83
22	A"	1569	1514	10.29
23	A"	1369	1321	0.00
24	A"	1312	1266	0.00
25	A"	1175	1134	0.42
26	A"	914	882	0.45
27	A"	768	741	5.94
28	A"	459	443	0.03
29	A"	249	240	0.02
30	A"	104	100	3.36

Atom	x (Å)	y (Å)	z (Å)
N1	-2.614	0.404	0.000
C2	-1.455	0.514	0.000
C3	0.000	0.636	0.000
C4	0.711	-0.747	0.000
C5	2.243	-0.574	0.000
H6	0.310	1.207	0.885
H7	0.310	1.207	-0.885
H8	0.394	-1.310	0.884
H9	0.394	-1.310	-0.884
H10	2.741	-1.550	0.000
H11	2.572	-0.023	0.889
H12	2.572	-0.023	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1642	2.6238	3.5181	4.9545	3.1587	3.1587	3.5726	3.5726	5.6993	5.2784	5.2784
C2	1.1642		1.4597	2.5061	3.8550	2.0924	2.0924	2.7435	2.7435	4.6754	4.1583	4.1583
C3	2.6238	1.4597		1.5549	2.5492	1.0977	1.0977	2.1735	2.1735	3.5055	2.7998	2.7998
C4	3.5181	2.5061	1.5549		1.5419	2.1817	2.1817	1.0953	1.0953	2.1825	2.1854	2.1854
C5	4.9545	3.8550	2.5492	1.5419		2.7735	2.7735	2.1779	2.1779	1.0948	1.0962	1.0962
H6	3.1587	2.0924	1.0977	2.1817	2.7735		1.7696	2.5181	3.0774	3.7799	2.5743	3.1260
H7	3.1587	2.0924	1.0977	2.1817	2.7735	1.7696		3.0774	2.5181	3.7799	3.1260	2.5743
H8	3.5726	2.7435	2.1735	1.0953	2.1779	2.5181	3.0774		1.7686	2.5190	2.5298	3.0891
H9	3.5726	2.7435	2.1735	1.0953	2.1779	3.0774	2.5181	1.7686		2.5190	3.0891	2.5298
H10	5.6993	4.6754	3.5055	2.1825	1.0948	3.7799	3.7799	2.5190	2.5190		1.7747	1.7747
H11	5.2784	4.1583	2.7998	2.1854	1.0962	2.5743	3.1260	2.5298	3.0891	1.7747		1.7770
H12	5.2784	4.1583	2.7998	2.1854	1.0962	3.1260	2.5743	3.0891	2.5298	1.7747	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.344	C2	C3	C4	112.427
C2	C3	H6	108.980	C2	C3	H7	108.980
C3	C4	C5	110.804	C3	C4	H8	108.952
C3	C4	H9	108.952	C4	C3	H6	109.452
C4	C3	H7	109.452	C4	C5	H10	110.589
C4	C5	H11	110.738	C4	C5	H12	110.738
C5	C4	H8	110.193	C5	C4	H9	110.193
H6	C3	H7	107.421	H8	C4	H9	107.676
H10	C5	H11	108.191	H10	C5	H12	108.191
H11	C5	H12	108.297

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/3-21G

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	-0.484
2	C	0.344
3	C	-0.437
4	C	-0.370
5	C	-0.556
6	H	0.246
7	H	0.246
8	H	0.213
9	H	0.213
10	H	0.201
11	H	0.193
12	H	0.193

	x	y	z	Total
	3.824	0.021	0.000	3.824
CHELPG
AIM
ESP

	x	y	z
x	8.251	-0.267	0.000
y	-0.267	5.208	0.000
z	0.000	0.000	4.935

<r²>	160.161
(<r²>)^1/2	12.655

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)