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	hartrees
Energy at 0K	-211.338424
Energy at 298.15K	-211.345737
HF Energy	-211.338424
Nuclear repulsion energy	154.009456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3024	19.90
2	A'	3080	2951	21.26
3	A'	3068	2940	1.41
4	A'	3060	2932	21.12
5	A'	2392	2292	12.92
6	A'	1487	1425	6.96
7	A'	1474	1412	1.00
8	A'	1447	1387	4.10
9	A'	1410	1351	2.37
10	A'	1385	1327	2.59
11	A'	1293	1239	2.86
12	A'	1122	1075	2.28
13	A'	1079	1034	0.15
14	A'	985	944	1.75
15	A'	893	856	2.18
16	A'	539	517	0.91
17	A'	350	335	0.06
18	A'	167	160	5.40
19	A"	3147	3016	38.64
20	A"	3127	2996	0.53
21	A"	3108	2978	0.01
22	A"	1478	1416	8.44
23	A"	1322	1267	0.01
24	A"	1251	1199	0.00
25	A"	1118	1072	0.24
26	A"	871	835	0.24
27	A"	750	719	4.78
28	A"	397	380	0.21
29	A"	253	242	0.04
30	A"	101	97	3.86

Atom	x (Å)	y (Å)	z (Å)
N1	-2.608	0.385	0.000
C2	-1.454	0.501	0.000
C3	0.000	0.627	0.000
C4	0.720	-0.725	0.000
C5	2.232	-0.563	0.000
H6	0.291	1.219	0.883
H7	0.291	1.219	-0.883
H8	0.398	-1.301	0.881
H9	0.398	-1.301	-0.881
H10	2.732	-1.541	0.000
H11	2.578	-0.012	0.888
H12	2.578	-0.012	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1596	2.6190	3.5081	4.9316	3.1425	3.1425	3.5568	3.5568	5.6766	5.2757	5.2757
C2	1.1596		1.4594	2.4959	3.8363	2.0829	2.0829	2.7297	2.7297	4.6576	4.1599	4.1599
C3	2.6190	1.4594		1.5323	2.5295	1.1017	1.1017	2.1571	2.1571	3.4881	2.8003	2.8003
C4	3.5081	2.4959	1.5323		1.5205	2.1779	2.1779	1.1007	1.1007	2.1712	2.1787	2.1787
C5	4.9316	3.8363	2.5295	1.5205		2.7791	2.7791	2.1646	2.1646	1.0986	1.1007	1.1007
H6	3.1425	2.0829	1.1017	2.1779	2.7791		1.7656	2.5223	3.0778	3.7892	2.5973	3.1436
H7	3.1425	2.0829	1.1017	2.1779	2.7791	1.7656		3.0778	2.5223	3.7892	3.1436	2.5973
H8	3.5568	2.7297	2.1571	1.1007	2.1646	2.5223	3.0778		1.7618	2.5067	2.5323	3.0890
H9	3.5568	2.7297	2.1571	1.1007	2.1646	3.0778	2.5223	1.7618		2.5067	3.0890	2.5323
H10	5.6766	4.6576	3.4881	2.1712	1.0986	3.7892	3.7892	2.5067	2.5067		1.7747	1.7747
H11	5.2757	4.1599	2.8003	2.1787	1.1007	2.5973	3.1436	2.5323	3.0890	1.7747		1.7764
H12	5.2757	4.1599	2.8003	2.1787	1.1007	3.1436	2.5973	3.0890	2.5323	1.7747	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.226	C2	C3	C4	113.062
C2	C3	H6	108.018	C2	C3	H7	108.018
C3	C4	C5	111.911	C3	C4	H8	108.914
C3	C4	H9	108.914	C4	C3	H6	110.488
C4	C3	H7	110.488	C4	C5	H10	110.966
C4	C5	H11	111.439	C4	C5	H12	111.439
C5	C4	H8	110.309	C5	C4	H9	110.309
H6	C3	H7	106.506	H8	C4	H9	106.310
H10	C5	H11	107.604	H10	C5	H12	107.604
H11	C5	H12	107.596

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.146
2	C	-0.073
3	C	-0.031
4	C	-0.113
5	C	-0.079
6	H	0.087
7	H	0.087
8	H	0.060
9	H	0.060
10	H	0.052
11	H	0.048
12	H	0.048

	x	y	z	Total
	4.014	0.038	0.000	4.015
CHELPG
AIM
ESP

	x	y	z
x	9.139	-0.284	0.000
y	-0.284	5.963	0.000
z	0.000	0.000	5.545

<r²>	159.071
(<r²>)^1/2	12.612

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)