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	hartrees
Energy at 0K	-211.322732
Energy at 298.15K	-211.330028
HF Energy	-211.322732
Nuclear repulsion energy	154.753884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3016	26.32
2	A'	3079	2956	23.58
3	A'	3066	2944	0.66
4	A'	3056	2934	21.19
5	A'	2393	2297	12.28
6	A'	1509	1448	8.72
7	A'	1495	1435	1.57
8	A'	1469	1410	4.09
9	A'	1418	1361	3.65
10	A'	1387	1332	2.58
11	A'	1299	1248	1.07
12	A'	1120	1076	3.24
13	A'	1069	1026	0.17
14	A'	977	938	1.83
15	A'	890	854	2.11
16	A'	541	520	0.95
17	A'	344	331	0.08
18	A'	166	159	6.04
19	A"	3138	3012	48.78
20	A"	3118	2993	0.15
21	A"	3100	2976	0.33
22	A"	1502	1442	9.76
23	A"	1329	1276	0.01
24	A"	1259	1209	0.04
25	A"	1127	1082	0.23
26	A"	873	838	0.18
27	A"	743	713	4.22
28	A"	397	382	0.28
29	A"	247	237	0.03
30	A"	99	95	4.21

Atom	x (Å)	y (Å)	z (Å)
N1	-2.593	0.387	0.000
C2	-1.449	0.502	0.000
C3	0.000	0.627	0.000
C4	0.713	-0.727	0.000
C5	2.224	-0.564	0.000
H6	0.291	1.210	0.877
H7	0.291	1.210	-0.877
H8	0.395	-1.295	0.875
H9	0.395	-1.295	-0.875
H10	2.720	-1.534	0.000
H11	2.564	-0.018	0.882
H12	2.564	-0.018	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1500	2.6042	3.4891	4.9101	3.1249	3.1249	3.5386	3.5386	5.6501	5.2472	5.2472
C2	1.1500		1.4543	2.4870	3.8244	2.0732	2.0732	2.7191	2.7191	4.6398	4.1409	4.1409
C3	2.6042	1.4543		1.5304	2.5230	1.0925	1.0925	2.1488	2.1488	3.4744	2.7866	2.7866
C4	3.4891	2.4870	1.5304		1.5194	2.1674	2.1674	1.0911	1.0911	2.1632	2.1687	2.1687
C5	4.9101	3.8244	2.5230	1.5194		2.7662	2.7662	2.1559	2.1559	1.0897	1.0914	1.0914
H6	3.1249	2.0732	1.0925	2.1674	2.7662		1.7543	2.5073	3.0587	3.7682	2.5828	3.1248
H7	3.1249	2.0732	1.0925	2.1674	2.7662	1.7543		3.0587	2.5073	3.7682	3.1248	2.5828
H8	3.5386	2.7191	2.1488	1.0911	2.1559	2.5073	3.0587		1.7497	2.4964	2.5175	3.0698
H9	3.5386	2.7191	2.1488	1.0911	2.1559	3.0587	2.5073	1.7497		2.4964	3.0698	2.5175
H10	5.6501	4.6398	3.4744	2.1632	1.0897	3.7682	3.7682	2.4964	2.4964		1.7611	1.7611
H11	5.2472	4.1409	2.7866	2.1687	1.0914	2.5828	3.1248	2.5175	3.0698	1.7611		1.7636
H12	5.2472	4.1409	2.7866	2.1687	1.0914	3.1248	2.5828	3.0698	2.5175	1.7611	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.212	C2	C3	C4	112.841
C2	C3	H6	108.146	C2	C3	H7	108.146
C3	C4	C5	111.634	C3	C4	H8	108.953
C3	C4	H9	108.953	C4	C3	H6	110.337
C4	C3	H7	110.337	C4	C5	H10	110.944
C4	C5	H11	111.280	C4	C5	H12	111.280
C5	C4	H8	110.273	C5	C4	H9	110.273
H6	C3	H7	106.815	H8	C4	H9	106.611
H10	C5	H11	107.692	H10	C5	H12	107.692
H11	C5	H12	107.783

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B1B95/6-311G**

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	-0.261
2	C	0.070
3	C	-0.225
4	C	-0.281
5	C	-0.338
6	H	0.173
7	H	0.173
8	H	0.151
9	H	0.151
10	H	0.136
11	H	0.125
12	H	0.125

	x	y	z	Total
	4.107	0.033	0.000	4.107
CHELPG
AIM
ESP

	x	y	z
x	9.347	-0.291	0.000
y	-0.291	6.114	0.000
z	0.000	0.000	5.674

<r²>	158.062
(<r²>)^1/2	12.572

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)