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	hartrees
Energy at 0K	-211.442247
Energy at 298.15K	-211.449541
HF Energy	-211.442247
Nuclear repulsion energy	153.966453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2996	30.28
2	A'	3044	2943	27.02
3	A'	3030	2929	1.56
4	A'	3026	2925	19.85
5	A'	2359	2280	10.61
6	A'	1511	1461	8.25
7	A'	1497	1447	1.56
8	A'	1474	1425	3.51
9	A'	1421	1374	2.85
10	A'	1386	1340	2.74
11	A'	1308	1265	1.33
12	A'	1113	1076	3.19
13	A'	1042	1008	0.34
14	A'	958	926	1.64
15	A'	881	852	1.85
16	A'	536	518	0.98
17	A'	350	338	0.07
18	A'	169	163	6.01
19	A"	3095	2993	56.26
20	A"	3074	2972	0.08
21	A"	3057	2955	0.47
22	A"	1504	1454	9.02
23	A"	1330	1286	0.01
24	A"	1262	1220	0.03
25	A"	1132	1094	0.18
26	A"	879	849	0.18
27	A"	748	723	3.79
28	A"	394	381	0.32
29	A"	247	239	0.02
30	A"	98	95	4.21

Atom	x (Å)	y (Å)	z (Å)
N1	-2.604	0.408	0.000
C2	-1.456	0.515	0.000
C3	0.000	0.631	0.000
C4	0.714	-0.736	0.000
C5	2.236	-0.583	0.000
H6	0.298	1.214	0.879
H7	0.298	1.214	-0.879
H8	0.392	-1.304	0.877
H9	0.392	-1.304	-0.877
H10	2.724	-1.560	0.000
H11	2.582	-0.039	0.884
H12	2.582	-0.039	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1528	2.6136	3.5095	4.9403	3.1369	3.1369	3.5600	3.5600	5.6799	5.2797	5.2797
C2	1.1528		1.4609	2.5050	3.8522	2.0821	2.0821	2.7376	2.7376	4.6673	4.1709	4.1709
C3	2.6136	1.4609		1.5421	2.5444	1.0952	1.0952	2.1607	2.1607	3.4962	2.8102	2.8102
C4	3.5095	2.5050	1.5421		1.5296	2.1782	2.1782	1.0937	1.0937	2.1726	2.1808	2.1808
C5	4.9403	3.8522	2.5444	1.5296		2.7852	2.7852	2.1658	2.1658	1.0924	1.0942	1.0942
H6	3.1369	2.0821	1.0952	2.1782	2.7852		1.7570	2.5196	3.0708	3.7887	2.6053	3.1455
H7	3.1369	2.0821	1.0952	2.1782	2.7852	1.7570		3.0708	2.5196	3.7887	3.1455	2.6053
H8	3.5600	2.7376	2.1607	1.0937	2.1658	2.5196	3.0708		1.7536	2.5049	2.5296	3.0821
H9	3.5600	2.7376	2.1607	1.0937	2.1658	3.0708	2.5196	1.7536		2.5049	3.0821	2.5296
H10	5.6799	4.6673	3.4962	2.1726	1.0924	3.7887	3.7887	2.5049	2.5049		1.7652	1.7652
H11	5.2797	4.1709	2.8102	2.1808	1.0942	2.6053	3.1455	2.5296	3.0821	1.7652		1.7680
H12	5.2797	4.1709	2.8102	2.1808	1.0942	3.1455	2.6053	3.0821	2.5296	1.7652	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.186	C2	C3	C4	113.031
C2	C3	H6	108.240	C2	C3	H7	108.240
C3	C4	C5	111.857	C3	C4	H8	108.929
C3	C4	H9	108.929	C4	C3	H6	110.212
C4	C3	H7	110.212	C4	C5	H10	110.817
C4	C5	H11	111.363	C4	C5	H12	111.363
C5	C4	H8	110.193	C5	C4	H9	110.193
H6	C3	H7	106.676	H8	C4	H9	106.584
H10	C5	H11	107.671	H10	C5	H12	107.671
H11	C5	H12	107.784

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/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	-0.228
2	C	0.028
3	C	-0.177
4	C	-0.235
5	C	-0.295
6	H	0.153
7	H	0.153
8	H	0.131
9	H	0.131
10	H	0.120
11	H	0.109
12	H	0.109

	x	y	z	Total
	4.101	0.008	0.000	4.101
CHELPG
AIM
ESP

	x	y	z
x	9.436	-0.328	0.000
y	-0.328	6.187	0.000
z	0.000	0.000	5.735

<r²>	159.962
(<r²>)^1/2	12.648

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)