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	hartrees
Energy at 0K	-211.343554
Energy at 298.15K	-211.350839
HF Energy	-211.343554
Nuclear repulsion energy	155.069059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3008	23.26
2	A'	3077	2949	20.45
3	A'	3063	2936	0.47
4	A'	3055	2928	19.72
5	A'	2385	2286	16.14
6	A'	1507	1445	8.48
7	A'	1493	1431	1.28
8	A'	1467	1406	3.73
9	A'	1416	1357	2.59
10	A'	1385	1328	2.43
11	A'	1300	1246	1.88
12	A'	1120	1073	2.74
13	A'	1067	1023	0.32
14	A'	975	934	1.45
15	A'	887	851	1.78
16	A'	539	516	0.81
17	A'	342	328	0.08
18	A'	164	157	6.69
19	A"	3133	3003	40.12
20	A"	3113	2984	0.43
21	A"	3095	2967	0.20
22	A"	1499	1437	8.28
23	A"	1328	1273	0.02
24	A"	1258	1206	0.02
25	A"	1127	1080	0.12
26	A"	871	835	0.13
27	A"	739	709	3.95
28	A"	393	377	0.59
29	A"	245	235	0.01
30	A"	97	93	4.76

Atom	x (Å)	y (Å)	z (Å)
N1	-2.589	0.385	0.000
C2	-1.447	0.499	0.000
C3	0.000	0.624	0.000
C4	0.713	-0.727	0.000
C5	2.220	-0.559	0.000
H6	0.291	1.206	0.875
H7	0.291	1.206	-0.875
H8	0.396	-1.295	0.873
H9	0.396	-1.295	-0.873
H10	2.719	-1.524	0.000
H11	2.556	-0.012	0.880
H12	2.556	-0.012	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1474	2.5997	3.4840	4.9001	3.1199	3.1199	3.5340	3.5340	5.6406	5.2345	5.2345
C2	1.1474		1.4523	2.4839	3.8163	2.0703	2.0703	2.7159	2.7159	4.6315	4.1303	4.1303
C3	2.5997	1.4523		1.5274	2.5152	1.0902	1.0902	2.1448	2.1448	3.4654	2.7770	2.7770
C4	3.4840	2.4839	1.5274		1.5158	2.1627	2.1627	1.0887	1.0887	2.1586	2.1636	2.1636
C5	4.9001	3.8163	2.5152	1.5158		2.7563	2.7563	2.1518	2.1518	1.0872	1.0891	1.0891
H6	3.1199	2.0703	1.0902	2.1627	2.7563		1.7499	2.5027	3.0525	3.7567	2.5712	3.1128
H7	3.1199	2.0703	1.0902	2.1627	2.7563	1.7499		3.0525	2.5027	3.7567	3.1128	2.5712
H8	3.5340	2.7159	2.1448	1.0887	2.1518	2.5027	3.0525		1.7453	2.4923	2.5128	3.0634
H9	3.5340	2.7159	2.1448	1.0887	2.1518	3.0525	2.5027	1.7453		2.4923	3.0634	2.5128
H10	5.6406	4.6315	3.4654	2.1586	1.0872	3.7567	3.7567	2.4923	2.4923		1.7576	1.7576
H11	5.2345	4.1303	2.7770	2.1636	1.0891	2.5712	3.1128	2.5128	3.0634	1.7576		1.7593
H12	5.2345	4.1303	2.7770	2.1636	1.0891	3.1128	2.5712	3.0634	2.5128	1.7576	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.196	C2	C3	C4	112.910
C2	C3	H6	108.180	C2	C3	H7	108.180
C3	C4	C5	111.476	C3	C4	H8	108.987
C3	C4	H9	108.987	C4	C3	H6	110.302
C4	C3	H7	110.302	C4	C5	H10	110.971
C4	C5	H11	111.261	C4	C5	H12	111.261
C5	C4	H8	110.346	C5	C4	H9	110.346
H6	C3	H7	106.744	H8	C4	H9	106.560
H10	C5	H11	107.723	H10	C5	H12	107.723
H11	C5	H12	107.734

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.570
2	C	0.091
3	C	-0.164
4	C	-0.350
5	C	-1.094
6	H	0.313
7	H	0.313
8	H	0.288
9	H	0.288
10	H	0.278
11	H	0.304
12	H	0.304

	x	y	z	Total
	4.275	0.018	0.000	4.275
CHELPG
AIM
ESP

	x	y	z
x	10.378	-0.365	0.000
y	-0.365	7.059	0.000
z	0.000	0.000	6.550

<r²>	157.673
(<r²>)^1/2	12.557

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)