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	hartrees
Energy at 0K	-157.032392
Energy at 298.15K	-157.040342
HF Energy	-157.032392
Nuclear repulsion energy	117.113777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3114	15.35
2	A	3170	3028	3.08
3	A	3156	3015	32.30
4	A	3148	3007	28.30
5	A	3140	3000	28.47
6	A	3097	2959	8.10
7	A	3059	2922	32.04
8	A	3045	2909	25.10
9	A	1732	1655	14.89
10	A	1507	1440	8.28
11	A	1499	1432	8.86
12	A	1483	1417	5.08
13	A	1454	1389	2.13
14	A	1411	1348	4.38
15	A	1346	1286	1.61
16	A	1316	1257	0.91
17	A	1289	1231	0.15
18	A	1203	1150	0.38
19	A	1098	1049	4.67
20	A	1050	1003	2.80
21	A	1028	982	14.36
22	A	986	942	3.54
23	A	945	903	56.86
24	A	872	833	2.24
25	A	796	760	3.78
26	A	656	626	13.04
27	A	434	414	0.69
28	A	314	300	0.65
29	A	235	224	0.04
30	A	107	103	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.722	-0.242	-0.294
C2	0.539	0.517	0.309
C3	-0.716	-0.300	0.334
C4	-1.858	0.021	-0.276
H5	-0.663	-1.236	0.893
H6	1.522	-0.515	-1.335
H7	2.634	0.364	-0.270
H8	1.922	-1.167	0.259
H9	0.794	0.814	1.336
H10	0.361	1.444	-0.250
H11	-1.957	0.942	-0.847
H12	-2.733	-0.621	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5296	2.5183	3.5902	2.8439	1.0947	1.0948	1.0957	2.1530	2.1669	3.9042	4.4716
C2	1.5296		1.4979	2.5170	2.2050	2.1757	2.1784	2.1796	1.0993	1.0967	2.7833	3.5049
C3	2.5183	1.4979		1.3339	1.0920	2.7999	3.4676	2.7776	2.1274	2.1313	2.1159	2.1168
C4	3.5902	2.5170	1.3339		2.0917	3.5828	4.5050	3.9984	3.2032	2.6367	1.0883	1.0862
H5	2.8439	2.2050	1.0920	2.0917		3.2034	3.8447	2.6628	2.5542	3.0888	3.0736	2.4306
H6	1.0947	2.1757	2.7999	3.5828	3.2034		1.7728	1.7681	3.0712	2.5217	3.8029	4.3990
H7	1.0948	2.1784	3.4676	4.5050	3.8447	1.7728		1.7688	2.4833	2.5158	4.6627	5.4563
H8	1.0957	2.1796	2.7776	3.9984	2.6628	1.7681	1.7688		2.5215	3.0837	4.5514	4.7114
H9	2.1530	1.0993	2.1274	3.2032	2.5542	3.0712	2.4833	2.5215		1.7607	3.5141	4.1144
H10	2.1669	1.0967	2.1313	2.6367	3.0888	2.5217	2.5158	3.0837	1.7607		2.4460	3.7201
H11	3.9042	2.7833	2.1159	1.0883	3.0736	3.8029	4.6627	4.5514	3.5141	2.4460		1.8532
H12	4.4716	3.5049	2.1168	1.0862	2.4306	4.3990	5.4563	4.7114	4.1144	3.7201	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.565	C1	C2	H9	108.864
C1	C2	H10	110.098	C2	C1	H6	110.919
C2	C1	H7	111.126	C2	C1	H8	111.166
C2	C3	C4	125.355	C2	C3	H5	115.841
C3	C2	H9	109.032	C3	C2	H10	109.495
C3	C4	H11	121.409	C3	C4	H12	121.676
C4	C3	H5	118.800	H6	C1	H7	108.133
H6	C1	H8	107.647	H7	C1	H8	107.698
H9	C2	H10	106.603	H11	C4	H12	116.914

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.592
2	C	-0.339
3	C	0.077
4	C	-0.453
5	H	0.151
6	H	0.176
7	H	0.168
8	H	0.168
9	H	0.175
10	H	0.164
11	H	0.149
12	H	0.155

	x	y	z	Total
	0.417	0.063	0.103	0.434
CHELPG
AIM
ESP

	x	y	z
x	9.246	-0.208	0.765
y	-0.208	6.404	-0.288
z	0.765	-0.288	6.301

<r²>	102.958
(<r²>)^1/2	10.147

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)