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	hartrees
Energy at 0K	-208.686106
Energy at 298.15K	-208.693134
HF Energy	-208.686106
Nuclear repulsion energy	151.945920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3115	0.31
2	A'	3394	2997	0.78
3	A'	3364	2971	0.71
4	A'	3354	2962	1.01
5	A'	2444	2158	8.08
6	A'	1697	1498	3.77
7	A'	1671	1475	1.58
8	A'	1634	1443	3.03
9	A'	1585	1400	0.55
10	A'	1522	1344	2.34
11	A'	1408	1243	3.48
12	A'	1215	1073	3.77
13	A'	1155	1020	0.04
14	A'	1024	904	2.03
15	A'	950	839	1.90
16	A'	540	477	1.13
17	A'	356	314	0.17
18	A'	170	150	3.32
19	A"	3529	3116	0.93
20	A"	3501	3092	0.00
21	A"	3465	3060	1.12
22	A"	1689	1491	5.35
23	A"	1425	1258	0.03
24	A"	1362	1203	0.16
25	A"	1217	1075	0.61
26	A"	950	839	0.16
27	A"	798	705	7.96
28	A"	387	341	0.31
29	A"	239	211	0.03
30	A"	95	84	2.45

Atom	x (Å)	y (Å)	z (Å)
N1	-2.664	0.335	0.000
C2	-1.482	0.477	0.000
C3	0.000	0.643	0.000
C4	0.745	-0.722	0.000
C5	2.274	-0.526	0.000
H6	0.288	1.229	0.890
H7	0.288	1.229	-0.890
H8	0.440	-1.297	0.887
H9	0.440	-1.297	-0.887
H10	2.780	-1.500	0.000
H11	2.595	0.029	0.890
H12	2.595	0.029	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1905	2.6815	3.5687	5.0124	3.2094	3.2094	3.6172	3.6172	5.7449	5.3425	5.3425
C2	1.1905		1.4910	2.5290	3.8877	2.1182	2.1182	2.7619	2.7619	4.6982	4.1969	4.1969
C3	2.6815	1.4910		1.5550	2.5570	1.1035	1.1035	2.1777	2.1777	3.5099	2.8112	2.8112
C4	3.5687	2.5290	1.5550		1.5419	2.1927	2.1927	1.0999	1.0999	2.1790	2.1866	2.1866
C5	5.0124	3.8877	2.5570	1.5419		2.7963	2.7963	2.1780	2.1780	1.0969	1.0971	1.0971
H6	3.2094	2.1182	1.1035	2.1927	2.7963		1.7792	2.5304	3.0919	3.8014	2.6009	3.1512
H7	3.2094	2.1182	1.1035	2.1927	2.7963	1.7792		3.0919	2.5304	3.8014	3.1512	2.6009
H8	3.6172	2.7619	2.1777	1.0999	2.1780	2.5304	3.0919		1.7743	2.5109	2.5306	3.0920
H9	3.6172	2.7619	2.1777	1.0999	2.1780	3.0919	2.5304	1.7743		2.5109	3.0920	2.5306
H10	5.7449	4.6982	3.5099	2.1790	1.0969	3.8014	3.8014	2.5109	2.5109		1.7786	1.7786
H11	5.3425	4.1969	2.8112	2.1866	1.0971	2.6009	3.1512	2.5306	3.0920	1.7786		1.7791
H12	5.3425	4.1969	2.8112	2.1866	1.0971	3.1512	2.6009	3.0920	2.5306	1.7786	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.515	C2	C3	C4	112.240
C2	C3	H6	108.534	C2	C3	H7	108.534
C3	C4	C5	111.314	C3	C4	H8	109.020
C3	C4	H9	109.020	C4	C3	H6	109.976
C4	C3	H7	109.976	C4	C5	H10	110.186
C4	C5	H11	110.781	C4	C5	H12	110.781
C5	C4	H8	109.937	C5	C4	H9	109.937
H6	C3	H7	107.445	H8	C4	H9	107.527
H10	C5	H11	108.328	H10	C5	H12	108.328
H11	C5	H12	108.355

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B1B95/STO-3G

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	-0.191
2	C	0.062
3	C	-0.145
4	C	-0.128
5	C	-0.228
6	H	0.108
7	H	0.108
8	H	0.086
9	H	0.086
10	H	0.084
11	H	0.079
12	H	0.079

	x	y	z	Total
	3.228	0.145	0.000	3.232
CHELPG
AIM
ESP

	x	y	z
x	5.068	-0.047	0.000
y	-0.047	2.811	0.000
z	0.000	0.000	2.697

<r²>	161.435
(<r²>)^1/2	12.706

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)