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	hartrees
Energy at 0K	-210.187039
Energy at 298.15K	-210.194235
HF Energy	-210.187039
Nuclear repulsion energy	154.312646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3042	10.24
2	A'	2989	2956	15.38
3	A'	2973	2940	12.57
4	A'	2963	2931	2.87
5	A'	2323	2297	14.03
6	A'	1410	1394	10.15
7	A'	1394	1379	1.28
8	A'	1362	1347	5.63
9	A'	1340	1325	6.34
10	A'	1316	1302	2.83
11	A'	1227	1213	0.50
12	A'	1091	1079	3.16
13	A'	1071	1059	0.15
14	A'	983	972	1.94
15	A'	870	860	3.73
16	A'	529	523	0.96
17	A'	340	336	0.02
18	A'	158	157	4.75
19	A"	3058	3025	21.63
20	A"	3033	3000	1.01
21	A"	3005	2972	0.11
22	A"	1397	1382	11.81
23	A"	1255	1241	0.00
24	A"	1186	1172	0.00
25	A"	1059	1047	0.71
26	A"	828	819	0.33
27	A"	723	715	6.70
28	A"	390	386	0.01
29	A"	254	251	0.02
30	A"	101	99	3.77

Atom	x (Å)	y (Å)	z (Å)
N1	-2.602	0.373	0.000
C2	-1.440	0.494	0.000
C3	0.000	0.617	0.000
C4	0.718	-0.724	0.000
C5	2.216	-0.545	0.000
H6	0.303	1.216	0.889
H7	0.303	1.216	-0.889
H8	0.392	-1.308	0.887
H9	0.392	-1.308	-0.887
H10	2.744	-1.519	0.000
H11	2.556	0.020	0.894
H12	2.556	0.020	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1680	2.6132	3.4964	4.9045	3.1530	3.1530	3.5458	3.5458	5.6710	5.2463	5.2463
C2	1.1680		1.4453	2.4785	3.8011	2.0858	2.0858	2.7188	2.7188	4.6438	4.1221	4.1221
C3	2.6132	1.4453		1.5216	2.5025	1.1139	1.1139	2.1560	2.1560	3.4780	2.7729	2.7729
C4	3.4964	2.4785	1.5216		1.5086	2.1739	2.1739	1.1114	1.1114	2.1767	2.1748	2.1748
C5	4.9045	3.8011	2.5025	1.5086		2.7477	2.7477	2.1675	2.1675	1.1081	1.1110	1.1110
H6	3.1530	2.0858	1.1139	2.1739	2.7477		1.7780	2.5255	3.0877	3.7722	2.5502	3.1119
H7	3.1530	2.0858	1.1139	2.1739	2.7477	1.7780		3.0877	2.5255	3.7722	3.1119	2.5502
H8	3.5458	2.7188	2.1560	1.1114	2.1675	2.5255	3.0877		1.7749	2.5235	2.5389	3.1018
H9	3.5458	2.7188	2.1560	1.1114	2.1675	3.0877	2.5255	1.7749		2.5235	3.1018	2.5389
H10	5.6710	4.6438	3.4780	2.1767	1.1081	3.7722	3.7722	2.5235	2.5235		1.7899	1.7899
H11	5.2463	4.1221	2.7729	2.1748	1.1110	2.5502	3.1119	2.5389	3.1018	1.7899		1.7887
H12	5.2463	4.1221	2.7729	2.1748	1.1110	3.1119	2.5502	3.1018	2.5389	1.7899	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.889	C2	C3	C4	113.288
C2	C3	H6	108.489	C2	C3	H7	108.489
C3	C4	C5	111.351	C3	C4	H8	108.938
C3	C4	H9	108.938	C4	C3	H6	110.191
C4	C3	H7	110.191	C4	C5	H10	111.667
C4	C5	H11	111.335	C4	C5	H12	111.335
C5	C4	H8	110.734	C5	C4	H9	110.734
H6	C3	H7	105.904	H8	C4	H9	105.976
H10	C5	H11	107.527	H10	C5	H12	107.527
H11	C5	H12	107.223

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: LSDA/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	-0.073
2	C	-0.133
3	C	-0.088
4	C	-0.148
5	C	-0.154
6	H	0.108
7	H	0.108
8	H	0.081
9	H	0.081
10	H	0.075
11	H	0.071
12	H	0.071

	x	y	z	Total
	3.970	0.043	0.000	3.970
CHELPG
AIM
ESP

	x	y	z
x	9.533	-0.284	0.000
y	-0.284	6.208	0.000
z	0.000	0.000	5.767

<r²>	157.774
(<r²>)^1/2	12.561

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)