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	hartrees
Energy at 0K	-211.095336
Energy at 298.15K	-211.102493
HF Energy	-211.095336
Nuclear repulsion energy	152.987901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3019	23.29
2	A'	3000	2951	23.46
3	A'	2984	2935	18.36
4	A'	2977	2928	3.12
5	A'	2283	2245	9.36
6	A'	1489	1464	6.36
7	A'	1473	1449	1.58
8	A'	1446	1422	3.09
9	A'	1393	1370	2.37
10	A'	1352	1330	3.28
11	A'	1272	1251	1.82
12	A'	1090	1072	4.33
13	A'	1040	1023	0.32
14	A'	953	937	1.11
15	A'	866	851	2.44
16	A'	520	511	0.99
17	A'	339	333	0.03
18	A'	161	158	5.34
19	A"	3061	3011	44.71
20	A"	3038	2987	0.89
21	A"	3013	2963	1.02
22	A"	1481	1457	8.93
23	A"	1299	1278	0.01
24	A"	1232	1212	0.04
25	A"	1102	1084	0.47
26	A"	856	842	0.21
27	A"	730	718	5.15
28	A"	382	376	0.21
29	A"	242	238	0.02
30	A"	98	97	3.89

Atom	x (Å)	y (Å)	z (Å)
N1	-2.627	0.386	0.000
C2	-1.459	0.508	0.000
C3	0.000	0.634	0.000
C4	0.723	-0.733	0.000
C5	2.246	-0.568	0.000
H6	0.302	1.224	0.886
H7	0.302	1.224	-0.886
H8	0.400	-1.309	0.885
H9	0.400	-1.309	-0.885
H10	2.747	-1.550	0.000
H11	2.591	-0.015	0.892
H12	2.591	-0.015	-0.892

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1736	2.6384	3.5316	4.9648	3.1727	3.1727	3.5794	3.5794	5.7117	5.3081	5.3081
C2	1.1736		1.4649	2.5104	3.8581	2.0979	2.0979	2.7455	2.7455	4.6827	4.1798	4.1798
C3	2.6384	1.4649		1.5460	2.5468	1.1065	1.1065	2.1716	2.1716	3.5091	2.8155	2.8155
C4	3.5316	2.5104	1.5460		1.5315	2.1885	2.1885	1.1043	1.1043	2.1827	2.1904	2.1904
C5	4.9648	3.8581	2.5468	1.5315		2.7877	2.7877	2.1773	2.1773	1.1026	1.1044	1.1044
H6	3.1727	2.0979	1.1065	2.1885	2.7877		1.7721	2.5341	3.0917	3.8018	2.6020	3.1514
H7	3.1727	2.0979	1.1065	2.1885	2.7877	1.7721		3.0917	2.5341	3.8018	3.1514	2.6020
H8	3.5794	2.7455	2.1716	1.1043	2.1773	2.5341	3.0917		1.7699	2.5204	2.5445	3.1034
H9	3.5794	2.7455	2.1716	1.1043	2.1773	3.0917	2.5341	1.7699		2.5204	3.1034	2.5445
H10	5.7117	4.6827	3.5091	2.1827	1.1026	3.8018	3.8018	2.5204	2.5204		1.7819	1.7819
H11	5.3081	4.1798	2.8155	2.1904	1.1044	2.6020	3.1514	2.5445	3.1034	1.7819		1.7836
H12	5.3081	4.1798	2.8155	2.1904	1.1044	3.1514	2.6020	3.1034	2.5445	1.7819	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.971	C2	C3	C4	112.948
C2	C3	H6	108.539	C2	C3	H7	108.539
C3	C4	C5	111.699	C3	C4	H8	108.901
C3	C4	H9	108.901	C4	C3	H6	110.089
C4	C3	H7	110.089	C4	C5	H10	110.861
C4	C5	H11	111.369	C4	C5	H12	111.369
C5	C4	H8	110.333	C5	C4	H9	110.333
H6	C3	H7	106.407	H8	C4	H9	106.520
H10	C5	H11	107.684	H10	C5	H12	107.684
H11	C5	H12	107.699

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBEPBEultrafine/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	-0.468
2	C	0.361
3	C	-0.379
4	C	-0.290
5	C	-0.487
6	H	0.204
7	H	0.204
8	H	0.177
9	H	0.177
10	H	0.173
11	H	0.164
12	H	0.164

	x	y	z	Total
	4.013	0.038	0.000	4.013
CHELPG
AIM
ESP

	x	y	z
x	9.277	-0.296	0.000
y	-0.296	5.779	0.000
z	0.000	0.000	5.428

<r²>	160.782
(<r²>)^1/2	12.680

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)