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	hartrees
Energy at 0K	-210.185678
Energy at 298.15K	-210.192885
HF Energy	-210.185678
Nuclear repulsion energy	154.516793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3027	13.15
2	A'	3004	2947	17.39
3	A'	2988	2932	10.92
4	A'	2974	2918	2.46
5	A'	2331	2288	13.50
6	A'	1468	1441	10.76
7	A'	1453	1426	2.28
8	A'	1422	1396	5.20
9	A'	1380	1355	7.60
10	A'	1348	1323	3.01
11	A'	1259	1235	0.50
12	A'	1102	1082	5.82
13	A'	1075	1055	0.08
14	A'	986	968	1.92
15	A'	880	863	3.77
16	A'	531	521	1.00
17	A'	344	338	0.04
18	A'	160	157	5.62
19	A"	3069	3012	26.60
20	A"	3044	2987	0.86
21	A"	3013	2957	0.43
22	A"	1460	1433	13.31
23	A"	1284	1260	0.00
24	A"	1218	1195	0.08
25	A"	1090	1070	1.16
26	A"	848	833	0.19
27	A"	731	717	7.13
28	A"	394	387	0.17
29	A"	253	249	0.00
30	A"	100	98	4.23

Atom	x (Å)	y (Å)	z (Å)
N1	-2.600	0.370	0.000
C2	-1.439	0.493	0.000
C3	0.000	0.620	0.000
C4	0.717	-0.724	0.000
C5	2.215	-0.543	0.000
H6	0.307	1.212	0.885
H7	0.307	1.212	-0.885
H8	0.394	-1.304	0.884
H9	0.394	-1.304	-0.884
H10	2.738	-1.514	0.000
H11	2.552	0.017	0.891
H12	2.552	0.017	-0.891

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1670	2.6117	3.4922	4.9008	3.1529	3.1529	3.5423	3.5423	5.6607	5.2397	5.2397
C2	1.1670		1.4449	2.4761	3.7988	2.0853	2.0853	2.7157	2.7157	4.6348	4.1168	4.1168
C3	2.6117	1.4449		1.5233	2.5020	1.1079	1.1079	2.1538	2.1538	3.4713	2.7690	2.7690
C4	3.4922	2.4761	1.5233		1.5096	2.1680	2.1680	1.1051	1.1051	2.1704	2.1705	2.1705
C5	4.9008	3.7988	2.5020	1.5096		2.7396	2.7396	2.1625	2.1625	1.1023	1.1049	1.1049
H6	3.1529	2.0853	1.1079	2.1680	2.7396		1.7692	2.5180	3.0769	3.7581	2.5428	3.1012
H7	3.1529	2.0853	1.1079	2.1680	2.7396	1.7692		3.0769	2.5180	3.7581	3.1012	2.5428
H8	3.5423	2.7157	2.1538	1.1051	2.1625	2.5180	3.0769		1.7673	2.5140	2.5302	3.0903
H9	3.5423	2.7157	2.1538	1.1051	2.1625	3.0769	2.5180	1.7673		2.5140	3.0903	2.5302
H10	5.6607	4.6348	3.4713	2.1704	1.1023	3.7581	3.7581	2.5140	2.5140		1.7810	1.7810
H11	5.2397	4.1168	2.7690	2.1705	1.1049	2.5428	3.1012	2.5302	3.0903	1.7810		1.7812
H12	5.2397	4.1168	2.7690	2.1705	1.1049	3.1012	2.5428	3.0903	2.5302	1.7810	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.943	C2	C3	C4	113.043
C2	C3	H6	108.830	C2	C3	H7	108.830
C3	C4	C5	111.169	C3	C4	H8	109.025
C3	C4	H9	109.025	C4	C3	H6	109.961
C4	C3	H7	109.961	C4	C5	H10	111.443
C4	C5	H11	111.296	C4	C5	H12	111.296
C5	C4	H8	110.645	C5	C4	H9	110.645
H6	C3	H7	105.961	H8	C4	H9	106.188
H10	C5	H11	107.587	H10	C5	H12	107.587
H11	C5	H12	107.427

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: LSDA/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	-0.441
2	C	0.335
3	C	-0.416
4	C	-0.321
5	C	-0.537
6	H	0.221
7	H	0.221
8	H	0.194
9	H	0.194
10	H	0.191
11	H	0.180
12	H	0.180

	x	y	z	Total
	4.091	0.062	0.000	4.091
CHELPG
AIM
ESP

	x	y	z
x	9.175	-0.246	0.000
y	-0.246	5.789	0.000
z	0.000	0.000	5.462

<r²>	157.390
(<r²>)^1/2	12.546

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)