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	hartrees
Energy at 0K	-211.397102
Energy at 298.15K	-211.404411
HF Energy	-211.397102
Nuclear repulsion energy	154.668551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	2995	23.86
2	A'	3078	2937	21.41
3	A'	3065	2924	0.39
4	A'	3056	2915	19.02
5	A'	2393	2283	14.51
6	A'	1512	1443	10.35
7	A'	1499	1430	1.81
8	A'	1473	1405	4.77
9	A'	1424	1359	3.86
10	A'	1394	1329	2.83
11	A'	1309	1249	0.75
12	A'	1124	1072	3.10
13	A'	1065	1016	0.28
14	A'	975	930	1.62
15	A'	892	851	2.28
16	A'	542	517	1.06
17	A'	350	334	0.04
18	A'	168	160	6.23
19	A"	3136	2992	42.25
20	A"	3116	2973	0.30
21	A"	3099	2957	0.11
22	A"	1505	1436	9.86
23	A"	1335	1273	0.03
24	A"	1266	1207	0.01
25	A"	1134	1082	0.18
26	A"	880	839	0.19
27	A"	748	713	4.07
28	A"	394	376	0.26
29	A"	248	236	0.02
30	A"	97	92	4.57

Atom	x (Å)	y (Å)	z (Å)
N1	-2.594	0.392	0.000
C2	-1.450	0.504	0.000
C3	0.000	0.628	0.000
C4	0.713	-0.728	0.000
C5	2.225	-0.568	0.000
H6	0.291	1.211	0.878
H7	0.291	1.211	-0.878
H8	0.394	-1.297	0.875
H9	0.394	-1.297	-0.875
H10	2.719	-1.540	0.000
H11	2.567	-0.023	0.882
H12	2.567	-0.023	-0.882

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1496	2.6044	3.4915	4.9135	3.1242	3.1242	3.5421	3.5421	5.6528	5.2520	5.2520
C2	1.1496		1.4548	2.4890	3.8278	2.0733	2.0733	2.7219	2.7219	4.6424	4.1460	4.1460
C3	2.6044	1.4548		1.5317	2.5259	1.0932	1.0932	2.1507	2.1507	3.4771	2.7913	2.7913
C4	3.4915	2.4890	1.5317		1.5202	2.1695	2.1695	1.0918	1.0918	2.1636	2.1707	2.1707
C5	4.9135	3.8278	2.5259	1.5202		2.7704	2.7704	2.1564	2.1564	1.0905	1.0921	1.0921
H6	3.1242	2.0733	1.0932	2.1695	2.7704		1.7556	2.5097	3.0614	3.7726	2.5890	3.1307
H7	3.1242	2.0733	1.0932	2.1695	2.7704	1.7556		3.0614	2.5097	3.7726	3.1307	2.5890
H8	3.5421	2.7219	2.1507	1.0918	2.1564	2.5097	3.0614		1.7507	2.4957	2.5189	3.0716
H9	3.5421	2.7219	2.1507	1.0918	2.1564	3.0614	2.5097	1.7507		2.4957	3.0716	2.5189
H10	5.6528	4.6424	3.4771	2.1636	1.0905	3.7726	3.7726	2.4957	2.4957		1.7620	1.7620
H11	5.2520	4.1460	2.7913	2.1707	1.0921	2.5890	3.1307	2.5189	3.0716	1.7620		1.7648
H12	5.2520	4.1460	2.7913	2.1707	1.0921	3.1307	2.5890	3.0716	2.5189	1.7620	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.289	C2	C3	C4	112.884
C2	C3	H6	108.081	C2	C3	H7	108.081
C3	C4	C5	111.717	C3	C4	H8	108.972
C3	C4	H9	108.972	C4	C3	H6	110.370
C4	C3	H7	110.370	C4	C5	H10	110.862
C4	C5	H11	111.337	C4	C5	H12	111.337
C5	C4	H8	110.218	C5	C4	H9	110.218
H6	C3	H7	106.834	H8	C4	H9	106.597
H10	C5	H11	107.665	H10	C5	H12	107.665
H11	C5	H12	107.801

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: mPW1PW91/TZVP

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	-0.095
2	C	-0.016
3	C	-0.267
4	C	-0.226
5	C	-0.344
6	H	0.154
7	H	0.154
8	H	0.134
9	H	0.134
10	H	0.139
11	H	0.116
12	H	0.116

	x	y	z	Total
	4.246	0.022	0.000	4.247
CHELPG
AIM
ESP

	x	y	z
x	9.728	-0.282	0.000
y	-0.282	6.337	0.000
z	0.000	0.000	5.961

<r²>	158.436
(<r²>)^1/2	12.587

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)