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	hartrees
Energy at 0K	-211.104448
Energy at 298.15K	-211.111602
HF Energy	-211.104448
Nuclear repulsion energy	153.031842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3030	21.58
2	A'	3000	2959	22.15
3	A'	2983	2942	17.78
4	A'	2977	2936	3.05
5	A'	2283	2252	9.58
6	A'	1471	1451	5.76
7	A'	1457	1437	1.46
8	A'	1427	1407	3.23
9	A'	1378	1359	2.14
10	A'	1341	1323	3.28
11	A'	1259	1242	1.79
12	A'	1083	1068	4.02
13	A'	1036	1022	0.33
14	A'	950	937	1.07
15	A'	862	850	2.52
16	A'	518	511	0.99
17	A'	338	333	0.03
18	A'	160	158	5.32
19	A"	3064	3022	41.53
20	A"	3040	2999	0.88
21	A"	3016	2974	0.89
22	A"	1464	1444	8.19
23	A"	1289	1271	0.01
24	A"	1220	1204	0.02
25	A"	1090	1075	0.41
26	A"	849	837	0.22
27	A"	726	716	5.16
28	A"	381	376	0.20
29	A"	241	238	0.02
30	A"	98	97	3.86

Atom	x (Å)	y (Å)	z (Å)
N1	-2.626	0.390	0.000
C2	-1.459	0.509	0.000
C3	0.000	0.632	0.000
C4	0.723	-0.734	0.000
C5	2.245	-0.570	0.000
H6	0.301	1.222	0.885
H7	0.301	1.222	-0.885
H8	0.399	-1.309	0.884
H9	0.399	-1.309	-0.884
H10	2.746	-1.550	0.000
H11	2.591	-0.018	0.891
H12	2.591	-0.018	-0.891

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1736	2.6376	3.5331	4.9656	3.1692	3.1692	3.5809	3.5809	5.7126	5.3083	5.3083
C2	1.1736		1.4641	2.5110	3.8582	2.0948	2.0948	2.7456	2.7456	4.6825	4.1796	4.1796
C3	2.6376	1.4641		1.5456	2.5470	1.1055	1.1055	2.1702	2.1702	3.5082	2.8155	2.8155
C4	3.5331	2.5110	1.5456		1.5311	2.1883	2.1883	1.1033	1.1033	2.1819	2.1893	2.1893
C5	4.9656	3.8582	2.5470	1.5311		2.7890	2.7890	2.1764	2.1764	1.1012	1.1031	1.1031
H6	3.1692	2.0948	1.1055	2.1883	2.7890		1.7705	2.5334	3.0900	3.8020	2.6044	3.1522
H7	3.1692	2.0948	1.1055	2.1883	2.7890	1.7705		3.0900	2.5334	3.8020	3.1522	2.6044
H8	3.5809	2.7456	2.1702	1.1033	2.1764	2.5334	3.0900		1.7677	2.5198	2.5437	3.1014
H9	3.5809	2.7456	2.1702	1.1033	2.1764	3.0900	2.5334	1.7677		2.5198	3.1014	2.5437
H10	5.7126	4.6825	3.5082	2.1819	1.1012	3.8020	3.8020	2.5198	2.5198		1.7795	1.7795
H11	5.3083	4.1796	2.8155	2.1893	1.1031	2.6044	3.1522	2.5437	3.1014	1.7795		1.7811
H12	5.3083	4.1796	2.8155	2.1893	1.1031	3.1522	2.6044	3.1014	2.5437	1.7795	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.029	C2	C3	C4	113.058
C2	C3	H6	108.415	C2	C3	H7	108.415
C3	C4	C5	111.753	C3	C4	H8	108.877
C3	C4	H9	108.877	C4	C3	H6	110.153
C4	C3	H7	110.153	C4	C5	H10	110.914
C4	C5	H11	111.386	C4	C5	H12	111.386
C5	C4	H8	110.352	C5	C4	H9	110.352
H6	C3	H7	106.407	H8	C4	H9	106.469
H10	C5	H11	107.655	H10	C5	H12	107.655
H11	C5	H12	107.662

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	-0.469
2	C	0.338
3	C	-0.282
4	C	-0.222
5	C	-0.370
6	H	0.168
7	H	0.168
8	H	0.141
9	H	0.141
10	H	0.133
11	H	0.127
12	H	0.127

	x	y	z	Total
	4.025	0.029	0.000	4.025
CHELPG
AIM
ESP

	x	y	z
x	9.373	-0.313	0.000
y	-0.313	5.850	0.000
z	0.000	0.000	5.488

<r²>	160.770
(<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)