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	hartrees
Energy at 0K	-209.946241
Energy at 298.15K	-209.953601
HF Energy	-209.946241
Nuclear repulsion energy	152.698548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3033	21.24
2	A'	3003	2976	16.07
3	A'	2980	2953	16.36
4	A'	2979	2952	1.59
5	A'	2258	2237	4.16
6	A'	1522	1508	8.60
7	A'	1504	1490	4.41
8	A'	1478	1465	6.31
9	A'	1415	1403	6.47
10	A'	1349	1336	3.29
11	A'	1301	1289	1.28
12	A'	1100	1090	8.67
13	A'	1020	1010	0.41
14	A'	946	937	1.11
15	A'	871	863	3.97
16	A'	563	558	1.90
17	A'	354	351	0.03
18	A'	179	178	3.56
19	A"	3064	3036	35.80
20	A"	3037	3009	0.61
21	A"	3014	2987	0.69
22	A"	1520	1506	11.71
23	A"	1328	1316	0.00
24	A"	1269	1258	0.00
25	A"	1133	1123	0.65
26	A"	882	874	0.60
27	A"	744	737	7.19
28	A"	451	446	0.19
29	A"	243	240	0.04
30	A"	102	101	3.12

Atom	x (Å)	y (Å)	z (Å)
N1	-2.628	0.388	0.000
C2	-1.456	0.509	0.000
C3	0.000	0.638	0.000
C4	0.717	-0.745	0.000
C5	2.250	-0.563	0.000
H6	0.312	1.215	0.893
H7	0.312	1.215	-0.893
H8	0.398	-1.313	0.892
H9	0.398	-1.313	-0.892
H10	2.758	-1.542	0.000
H11	2.576	-0.004	0.896
H12	2.576	-0.004	-0.896

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1778	2.6395	3.5310	4.9689	3.1818	3.1818	3.5836	3.5836	5.7211	5.2947	5.2947
C2	1.1778		1.4617	2.5088	3.8575	2.1028	2.1028	2.7483	2.7483	4.6868	4.1621	4.1621
C3	2.6395	1.4617		1.5579	2.5499	1.1075	1.1075	2.1822	2.1822	3.5156	2.8018	2.8018
C4	3.5310	2.5088	1.5579		1.5437	2.1911	2.1911	1.1047	1.1047	2.1915	2.1931	2.1931
C5	4.9689	3.8575	2.5499	1.5437		2.7762	2.7762	2.1884	2.1884	1.1036	1.1051	1.1051
H6	3.1818	2.1028	1.1075	2.1911	2.7762		1.7850	2.5294	3.0956	3.7917	2.5706	3.1314
H7	3.1818	2.1028	1.1075	2.1911	2.7762	1.7850		3.0956	2.5294	3.7917	3.1314	2.5706
H8	3.5836	2.7483	2.1822	1.1047	2.1884	2.5294	3.0956		1.7841	2.5338	2.5419	3.1076
H9	3.5836	2.7483	2.1822	1.1047	2.1884	3.0956	2.5294	1.7841		2.5338	3.1076	2.5419
H10	5.7211	4.6868	3.5156	2.1915	1.1036	3.7917	3.7917	2.5338	2.5338		1.7894	1.7894
H11	5.2947	4.1621	2.8018	2.1931	1.1051	2.5706	3.1314	2.5419	3.1076	1.7894		1.7913
H12	5.2947	4.1621	2.8018	2.1931	1.1051	3.1314	2.5706	3.1076	2.5419	1.7894	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.150	C2	C3	C4	112.328
C2	C3	H6	109.080	C2	C3	H7	109.080
C3	C4	C5	110.592	C3	C4	H8	108.892
C3	C4	H9	108.892	C4	C3	H6	109.420
C4	C3	H7	109.420	C4	C5	H10	110.649
C4	C5	H11	110.686	C4	C5	H12	110.686
C5	C4	H8	110.342	C5	C4	H9	110.342
H6	C3	H7	107.387	H8	C4	H9	107.712
H10	C5	H11	108.224	H10	C5	H12	108.224
H11	C5	H12	108.280

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBEPBEultrafine/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	-0.486
2	C	0.362
3	C	-0.481
4	C	-0.402
5	C	-0.598
6	H	0.260
7	H	0.260
8	H	0.228
9	H	0.228
10	H	0.215
11	H	0.207
12	H	0.207

	x	y	z	Total
	3.798	0.031	0.000	3.798
CHELPG
AIM
ESP

	x	y	z
x	8.606	-0.276	0.000
y	-0.276	5.337	0.000
z	0.000	0.000	5.031

<r²>	160.873
(<r²>)^1/2	12.684

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)