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	hartrees
Energy at 0K	-210.230910
Energy at 298.15K	-210.238358
HF Energy	-210.230910
Nuclear repulsion energy	153.388030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3011	24.96
2	A'	3073	2965	17.01
3	A'	3053	2946	3.18
4	A'	3049	2942	15.10
5	A'	2350	2267	3.92
6	A'	1570	1515	8.09
7	A'	1555	1500	3.47
8	A'	1532	1478	5.06
9	A'	1467	1415	5.08
10	A'	1399	1350	3.13
11	A'	1352	1304	0.76
12	A'	1133	1094	7.42
13	A'	1027	991	0.25
14	A'	955	921	1.63
15	A'	889	858	3.07
16	A'	573	553	1.78
17	A'	363	350	0.08
18	A'	185	179	4.06
19	A"	3127	3017	40.24
20	A"	3100	2991	1.51
21	A"	3083	2975	0.82
22	A"	1568	1512	10.32
23	A"	1370	1322	0.00
24	A"	1312	1266	0.00
25	A"	1175	1134	0.41
26	A"	913	881	0.46
27	A"	766	739	5.91
28	A"	459	443	0.03
29	A"	244	235	0.03
30	A"	103	99	3.35

Atom	x (Å)	y (Å)	z (Å)
N1	-2.613	0.400	0.000
C2	-1.455	0.514	0.000
C3	0.000	0.637	0.000
C4	0.711	-0.745	0.000
C5	2.243	-0.574	0.000
H6	0.310	1.208	0.885
H7	0.310	1.208	-0.885
H8	0.394	-1.308	0.884
H9	0.394	-1.308	-0.884
H10	2.740	-1.549	0.000
H11	2.572	-0.022	0.888
H12	2.572	-0.022	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1641	2.6239	3.5162	4.9534	3.1594	3.1594	3.5697	3.5697	5.6974	5.2779	5.2779
C2	1.1641		1.4598	2.5054	3.8548	2.0927	2.0927	2.7421	2.7421	4.6749	4.1584	4.1584
C3	2.6239	1.4598		1.5550	2.5496	1.0977	1.0977	2.1733	2.1733	3.5059	2.8002	2.8002
C4	3.5162	2.5054	1.5550		1.5419	2.1818	2.1818	1.0953	1.0953	2.1825	2.1853	2.1853
C5	4.9534	3.8548	2.5496	1.5419		2.7742	2.7742	2.1779	2.1779	1.0948	1.0962	1.0962
H6	3.1594	2.0927	1.0977	2.1818	2.7742		1.7698	2.5179	3.0773	3.7805	2.5751	3.1266
H7	3.1594	2.0927	1.0977	2.1818	2.7742	1.7698		3.0773	2.5179	3.7805	3.1266	2.5751
H8	3.5697	2.7421	2.1733	1.0953	2.1779	2.5179	3.0773		1.7686	2.5192	2.5298	3.0891
H9	3.5697	2.7421	2.1733	1.0953	2.1779	3.0773	2.5179	1.7686		2.5192	3.0891	2.5298
H10	5.6974	4.6749	3.5059	2.1825	1.0948	3.7805	3.7805	2.5192	2.5192		1.7747	1.7747
H11	5.2779	4.1584	2.8002	2.1853	1.0962	2.5751	3.1266	2.5298	3.0891	1.7747		1.7769
H12	5.2779	4.1584	2.8002	2.1853	1.0962	3.1266	2.5751	3.0891	2.5298	1.7747	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.242	C2	C3	C4	112.367
C2	C3	H6	108.996	C2	C3	H7	108.996
C3	C4	C5	110.826	C3	C4	H8	108.934
C3	C4	H9	108.934	C4	C3	H6	109.458
C4	C3	H7	109.458	C4	C5	H10	110.595
C4	C5	H11	110.735	C4	C5	H12	110.735
C5	C4	H8	110.199	C5	C4	H9	110.199
H6	C3	H7	107.441	H8	C4	H9	107.675
H10	C5	H11	108.195	H10	C5	H12	108.195
H11	C5	H12	108.293

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYPultrafine/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	-0.438
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
	3.823	0.026	0.000	3.823
CHELPG
AIM
ESP

	x	y	z
x	8.250	-0.262	0.000
y	-0.262	5.208	0.000
z	0.000	0.000	4.935

<r²>	160.119
(<r²>)^1/2	12.654

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)