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	hartrees
Energy at 0K	-210.230905
Energy at 298.15K	-210.238353
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	3003	24.93
2	A'	3073	2956	17.01
3	A'	3053	2937	3.49
4	A'	3050	2934	14.89
5	A'	2349	2260	3.92
6	A'	1570	1511	8.04
7	A'	1555	1496	3.43
8	A'	1533	1475	5.17
9	A'	1468	1413	5.12
10	A'	1398	1345	3.11
11	A'	1351	1299	0.73
12	A'	1134	1091	7.42
13	A'	1026	987	0.24
14	A'	955	919	1.63
15	A'	890	856	3.03
16	A'	573	551	1.81
17	A'	365	351	0.07
18	A'	186	179	4.08
19	A"	3127	3008	40.43
20	A"	3100	2982	1.35
21	A"	3083	2966	0.83
22	A"	1569	1509	10.29
23	A"	1369	1317	0.00
24	A"	1312	1262	0.00
25	A"	1175	1130	0.42
26	A"	914	879	0.45
27	A"	768	739	5.94
28	A"	459	442	0.03
29	A"	249	239	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)