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	hartrees
Energy at 0K	-210.039777
Energy at 298.15K	-210.047340
HF Energy	-210.039777
Nuclear repulsion energy	154.932612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	2938	57.13
2	A'	3218	2910	20.84
3	A'	3202	2896	12.69
4	A'	3178	2875	35.57
5	A'	2594	2346	16.13
6	A'	1641	1484	6.68
7	A'	1626	1470	1.12
8	A'	1611	1457	3.15
9	A'	1557	1408	1.61
10	A'	1529	1383	2.57
11	A'	1430	1293	2.65
12	A'	1210	1094	2.34
13	A'	1111	1005	0.10
14	A'	1004	908	5.06
15	A'	943	852	2.74
16	A'	583	528	1.30
17	A'	375	339	0.38
18	A'	184	167	7.86
19	A"	3264	2952	62.23
20	A"	3241	2931	30.47
21	A"	3220	2912	3.66
22	A"	1633	1477	8.24
23	A"	1450	1311	0.08
24	A"	1378	1246	0.05
25	A"	1239	1121	0.02
26	A"	948	858	0.04
27	A"	798	721	2.61
28	A"	436	395	1.12
29	A"	260	235	0.02
30	A"	107	97	4.96

Atom	x (Å)	y (Å)	z (Å)
N1	-2.587	0.379	0.000
C2	-1.464	0.497	0.000
C3	0.000	0.635	0.000
C4	0.714	-0.723	0.000
C5	2.231	-0.564	0.000
H6	0.279	1.215	0.872
H7	0.279	1.215	-0.872
H8	0.399	-1.290	0.870
H9	0.399	-1.290	-0.870
H10	2.720	-1.531	0.000
H11	2.573	-0.023	0.877
H12	2.573	-0.023	-0.877

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1295	2.5997	3.4800	4.9095	3.1107	3.1107	3.5299	3.5299	5.6402	5.2497	5.2497
C2	1.1295		1.4702	2.4961	3.8441	2.0772	2.0772	2.7241	2.7241	4.6493	4.1637	4.1637
C3	2.5997	1.4702		1.5341	2.5325	1.0840	1.0840	2.1495	2.1495	3.4769	2.7970	2.7970
C4	3.4800	2.4961	1.5341		1.5256	2.1692	2.1692	1.0848	1.0848	2.1626	2.1719	2.1719
C5	4.9095	3.8441	2.5325	1.5256		2.7808	2.7808	2.1539	2.1539	1.0840	1.0857	1.0857
H6	3.1107	2.0772	1.0840	2.1692	2.7808		1.7438	2.5079	3.0534	3.7759	2.6065	3.1389
H7	3.1107	2.0772	1.0840	2.1692	2.7808	1.7438		3.0534	2.5079	3.7759	3.1389	2.6065
H8	3.5299	2.7241	2.1495	1.0848	2.1539	2.5079	3.0534		1.7395	2.4899	2.5162	3.0631
H9	3.5299	2.7241	2.1495	1.0848	2.1539	3.0534	2.5079	1.7395		2.4899	3.0631	2.5162
H10	5.6402	4.6493	3.4769	2.1626	1.0840	3.7759	3.7759	2.4899	2.4899		1.7509	1.7509
H11	5.2497	4.1637	2.7970	2.1719	1.0857	2.6065	3.1389	2.5162	3.0631	1.7509		1.7541
H12	5.2497	4.1637	2.7970	2.1719	1.0857	3.1389	2.6065	3.0631	2.5162	1.7509	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.371	C2	C3	C4	112.356
C2	C3	H6	107.867	C2	C3	H7	107.867
C3	C4	C5	111.728	C3	C4	H8	109.124
C3	C4	H9	109.124	C4	C3	H6	110.727
C4	C3	H7	110.727	C4	C5	H10	110.798
C4	C5	H11	111.437	C4	C5	H12	111.437
C5	C4	H8	110.059	C5	C4	H9	110.059
H6	C3	H7	107.088	H8	C4	H9	106.606
H10	C5	H11	107.608	H10	C5	H12	107.608
H11	C5	H12	107.772

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HF/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	-0.339
2	C	0.172
3	C	-0.428
4	C	-0.405
5	C	-0.623
6	H	0.260
7	H	0.260
8	H	0.227
9	H	0.227
10	H	0.225
11	H	0.212
12	H	0.212

	x	y	z	Total
	4.285	0.082	0.000	4.285
CHELPG
AIM
ESP

	x	y	z
x	8.556	-0.184	0.000
y	-0.184	5.748	0.000
z	0.000	0.000	5.408

<r²>	158.755
(<r²>)^1/2	12.600

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)