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	hartrees
Energy at 0K	-157.039685
Energy at 298.15K	-157.047640
HF Energy	-157.039685
Nuclear repulsion energy	117.222124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3111	17.52
2	A	3172	3027	3.84
3	A	3156	3012	37.77
4	A	3153	3009	27.88
5	A	3144	3001	24.47
6	A	3100	2958	9.25
7	A	3063	2923	29.39
8	A	3045	2906	26.79
9	A	1749	1669	9.17
10	A	1517	1448	5.17
11	A	1508	1439	6.14
12	A	1490	1422	3.80
13	A	1461	1394	1.71
14	A	1418	1353	1.98
15	A	1352	1290	1.98
16	A	1320	1260	1.65
17	A	1295	1236	0.06
18	A	1207	1152	0.36
19	A	1101	1050	3.35
20	A	1052	1004	3.57
21	A	1037	989	8.48
22	A	988	943	3.56
23	A	943	900	41.56
24	A	874	834	2.21
25	A	797	760	3.53
26	A	658	627	8.98
27	A	434	414	0.81
28	A	314	300	0.45
29	A	236	225	0.03
30	A	108	103	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.719	-0.244	-0.294
C2	0.538	0.519	0.307
C3	-0.717	-0.298	0.337
C4	-1.854	0.019	-0.277
H5	-0.663	-1.229	0.903
H6	1.516	-0.523	-1.332
H7	2.632	0.360	-0.275
H8	1.919	-1.166	0.263
H9	0.796	0.822	1.332
H10	0.361	1.443	-0.256
H11	-1.951	0.935	-0.855
H12	-2.730	-0.620	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5290	2.5167	3.5831	2.8421	1.0941	1.0942	1.0952	2.1522	2.1659	3.8953	4.4661
C2	1.5290		1.4975	2.5130	2.2032	2.1743	2.1785	2.1786	1.0991	1.0963	2.7783	3.5020
C3	2.5167	1.4975		1.3306	1.0915	2.7964	3.4666	2.7759	2.1288	2.1307	2.1125	2.1151
C4	3.5831	2.5130	1.3306		2.0901	3.5728	4.4986	3.9915	3.2025	2.6331	1.0878	1.0858
H5	2.8421	2.2032	1.0915	2.0901		3.2003	3.8428	2.6608	2.5537	3.0870	3.0713	2.4320
H6	1.0941	2.1743	2.7964	3.5728	3.2003		1.7720	1.7665	3.0698	2.5207	3.7908	4.3896
H7	1.0942	2.1785	3.4666	4.4986	3.8428	1.7720		1.7678	2.4832	2.5157	4.6543	5.4510
H8	1.0952	2.1786	2.7759	3.9915	2.6608	1.7665	1.7678		2.5211	3.0823	4.5429	4.7066
H9	2.1522	1.0991	2.1288	3.2025	2.5537	3.0698	2.4832	2.5211		1.7592	3.5125	4.1153
H10	2.1659	1.0963	2.1307	2.6331	3.0870	2.5207	2.5157	3.0823	1.7592		2.4410	3.7163
H11	3.8953	2.7783	2.1125	1.0878	3.0713	3.7908	4.6543	4.5429	3.5125	2.4410		1.8508
H12	4.4661	3.5020	2.1151	1.0858	2.4320	4.3896	5.4510	4.7066	4.1153	3.7163	1.8508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.519	C1	C2	H9	108.856
C1	C2	H10	110.091	C2	C1	H6	110.889
C2	C1	H7	111.219	C2	C1	H8	111.156
C2	C3	C4	125.291	C2	C3	H5	115.748
C3	C2	H9	109.182	C3	C2	H10	109.495
C3	C4	H11	121.413	C3	C4	H12	121.832
C4	C3	H5	118.956	H6	C1	H7	108.142
H6	C1	H8	107.586	H7	C1	H8	107.693
H9	C2	H10	106.511	H11	C4	H12	116.755

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

using model chemistry: HSEh1PBE/6-31G**

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	-0.390
2	C	-0.279
3	C	-0.048
4	C	-0.296
5	H	0.113
6	H	0.138
7	H	0.130
8	H	0.129
9	H	0.136
10	H	0.128
11	H	0.117
12	H	0.122

	x	y	z	Total
	0.340	0.017	0.090	0.352
CHELPG
AIM
ESP

	x	y	z
x	8.334	0.011	0.967
y	0.011	5.626	-0.660
z	0.967	-0.660	5.141

<r²>	102.301
(<r²>)^1/2	10.114

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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