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	hartrees
Energy at 0K	-210.766941
Energy at 298.15K	-210.774264
HF Energy	-210.011559
Nuclear repulsion energy	158.949809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3005	21.80
2	A'	3223	2999	39.86
3	A'	3145	2926	5.53
4	A'	3135	2917	15.42
5	A'	2428	2260	5.20
6	A'	1561	1453	11.03
7	A'	1553	1445	7.10
8	A'	1482	1379	3.77
9	A'	1397	1300	7.62
10	A'	1236	1150	1.83
11	A'	1162	1081	3.69
12	A'	966	899	0.12
13	A'	791	736	1.30
14	A'	555	517	0.82
15	A'	362	337	0.23
16	A'	292	272	0.87
17	A'	222	207	2.18
18	A"	3228	3004	14.22
19	A"	3219	2995	0.00
20	A"	3133	2915	18.35
21	A"	1542	1435	3.41
22	A"	1540	1433	0.35
23	A"	1461	1359	3.66
24	A"	1378	1282	0.40
25	A"	1177	1095	2.20
26	A"	1008	938	0.16
27	A"	967	900	1.02
28	A"	572	532	0.24
29	A"	233	216	0.04
30	A"	187	174	4.67

Atom	x (Å)	y (Å)	z (Å)
N1	0.404	-2.185	0.000
C2	0.027	-1.087	0.000
C3	-0.440	0.314	0.000
C4	0.027	1.031	1.273
C5	0.027	1.031	-1.273
H6	-1.531	0.272	0.000
H7	-0.359	2.050	1.278
H8	-0.328	0.520	2.166
H9	1.115	1.073	1.309
H10	-0.359	2.050	-1.278
H11	-0.328	0.520	-2.166
H12	1.115	1.073	-1.309

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1605	2.6378	3.4796	3.4796	3.1275	4.4887	3.5417	3.5828	4.4887	3.5417	3.5828
C2	1.1605		1.4773	2.4718	2.4718	2.0679	3.4094	2.7204	2.7505	3.4094	2.7204	2.7505
C3	2.6378	1.4773		1.5342	1.5342	1.0919	2.1570	2.1783	2.1698	2.1570	2.1783	2.1698
C4	3.4796	2.4718	1.5342		2.5464	2.1508	1.0891	1.0880	1.0892	2.7740	3.4947	2.8023
C5	3.4796	2.4718	1.5342	2.5464		2.1508	2.7740	3.4947	2.8023	1.0891	1.0880	1.0892
H6	3.1275	2.0679	1.0919	2.1508	2.1508		2.4837	2.4897	3.0590	2.4837	2.4897	3.0590
H7	4.4887	3.4094	2.1570	1.0891	2.7740	2.4837		1.7687	1.7679	2.5561	3.7682	3.1333
H8	3.5417	2.7204	2.1783	1.0880	3.4947	2.4897	1.7687		1.7669	3.7682	4.3312	3.8028
H9	3.5828	2.7505	2.1698	1.0892	2.8023	3.0590	1.7679	1.7669		3.1333	3.8028	2.6180
H10	4.4887	3.4094	2.1570	2.7740	1.0891	2.4837	2.5561	3.7682	3.1333		1.7687	1.7679
H11	3.5417	2.7204	2.1783	3.4947	1.0880	2.4897	3.7682	4.3312	3.8028	1.7687		1.7669
H12	3.5828	2.7505	2.1698	2.8023	1.0892	3.0590	3.1333	3.8028	2.6180	1.7679	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.495	C2	C3	C4	110.314
C2	C3	C5	110.314	C2	C3	H6	106.227
C3	C4	H7	109.452	C3	C4	H8	111.204
C3	C4	H9	110.454	C3	C5	H10	109.452
C3	C5	H11	111.204	C3	C5	H12	110.454
C4	C3	C5	112.178	C4	C3	H6	108.804
C5	C3	H6	108.804	H7	C4	H8	108.666
H7	C4	H9	108.506	H8	C4	H9	108.496
H10	C5	H11	108.666	H10	C5	H12	108.506
H11	C5	H12	108.496

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP3/6-31+G**

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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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)